(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[2-[2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-3-methyl-2-[[(2S,3R)-3-oxidanyl-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]ethanoylamino]ethanoylamino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]ethanoylamino]-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[2-[2-[[(2S)-5-[bis(azanyl)methylideneamino]-2-[[(2S)-3-methyl-2-[[(2S,3R)-3-oxidanyl-2-[[(2S)-pyrrolidin-2-yl]carbonylamino]butanoyl]amino]butanoyl]amino]pentanoyl]amino]ethanoylamino]ethanoylamino]-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]ethanoylamino]-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-5-guanidino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methyl-butanoyl]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-sulfanyl-propanoyl]amino]acetyl]amino]-5-oxo-pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-2-[[oxo-[(2S)-2-pyrrolidinyl]methyl]amino]butyl]amino]-3-methyl-1-oxobutyl]amino]-1-oxopentyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-4-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxoethyl]amino]-1,5-dioxopentyl]amino]-1-oxopropyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-5-guanidino-2-[[(2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-prolyl]amino]butanoyl]amino]-3-methyl-butanoyl]amino]pentanoyl]amino]acetyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-3-mercapto-propanoyl]amino]acetyl]amino]-5-keto-pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methyl-valeric acid Formula: C58H98N20O18S MolecularWeight: 1395.58692

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CO)C(=O)NC(CS)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(C)C(=O)NC(CC1=CN=CN1)C(=O)NC(CC(C)C)C(=O)O)NC(=O)CNC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C2CCCN2

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@@H]2CCCN2)O

InChI

InChI=1S/C58H98N20O18S/c1-27(2)17-36(71-43(83)22-65-42(82)21-66-48(86)34(12-10-16-64-58(60)61)72-55(93)45(29(5)6)77-56(94)46(31(8)80)78-50(88)33-11-9-15-63-33)52(90)75-39(24-79)54(92)76-40(25-97)49(87)67-23-44(84)70-35(13-14-41(59)81)51(89)69-30(7)47(85)73-37(19-32-20-62-26-68-32)53(91)74-38(57(95)96)18-28(3)4/h20,26-31,33-40,45-46,63,79-80,97H,9-19,21-25H2,1-8H3,(H2,59,81)(H,62,68)(H,65,82)(H,66,86)(H,67,87)(H,69,89)(H,70,84)(H,71,83)(H,72,93)(H,73,85)(H,74,91)(H,75,90)(H,76,92)(H,77,94)(H,78,88)(H,95,96)(H4,60,61,64)/t30-,31+,33-,34-,35-,36-,37-,38-,39-,40-,45-,46-/m0/s1