(2S)-2-[[(2S)-2-[2-[[(2R)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-3-sulfanyl-propanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[2-[[(2R)-2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-azanyl-3-methyl-pentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxidanylidene-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]ethanoylamino]-3-sulfanyl-propanoyl]amino]ethanoylamino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxo-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-3-sulfanyl-propanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid CAS Name: (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-1-oxopentyl]amino]-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-1,4-dioxobutyl]amino]-4-methyl-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxoethyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxoethyl]amino]-4-methyl-1-oxopentyl]amino]-3-(4-hydroxyphenyl)propanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methyl-pentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-keto-butanoyl]amino]-4-methyl-pentanoyl]amino]-5-guanidino-pentanoyl]amino]acetyl]amino]-3-mercapto-propanoyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propionic acid Formula: C56H87N15O15S MolecularWeight: 1242.44648

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CS)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)N

InChI

InChI=1S/C56H87N15O15S/c1-8-30(6)46(58)54(84)64-31(7)47(77)68-39(22-32-11-15-34(72)16-12-32)52(82)70-40(24-43(57)74)53(83)69-38(21-29(4)5)51(81)67-36(10-9-19-61-56(59)60)48(78)62-26-45(76)66-42(27-87)49(79)63-25-44(75)65-37(20-28(2)3)50(80)71-41(55(85)86)23-33-13-17-35(73)18-14-33/h11-18,28-31,36-42,46,72-73,87H,8-10,19-27,58H2,1-7H3,(H2,57,74)(H,62,78)(H,63,79)(H,64,84)(H,65,75)(H,66,76)(H,67,81)(H,68,77)(H,69,83)(H,70,82)(H,71,80)(H,85,86)(H4,59,60,61)/t30-,31-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1