(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonyl-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]-methyl-amino]-3-phenyl-propanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-azanyl-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]pyrrolidin-2-yl]carbonyl-4-oxidanyl-pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-oxidanyl-propanoyl]-methyl-amino]-3-phenyl-propanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxy-pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]-methyl-amino]-3-phenyl-propanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]-4-hydroxy-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-3-hydroxy-1-oxopropyl]-methylamino]-1-oxo-3-phenylpropyl]-methylamino]-1-oxo-3-phenylpropyl]amino]-5-(diaminomethylideneamino)pentanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]-methylamino]-3-phenylpropanoyl]-methylamino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2R)-2-amino-5-guanidino-pentanoyl]amino]-5-guanidino-pentanoyl]prolyl]-4-hydroxy-prolyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-hydroxy-propanoyl]-methyl-amino]-3-phenyl-propanoyl]-methyl-amino]-3-phenyl-propanoyl]amino]-5-guanidino-valeric acid Formula: C62H91N19O13 MolecularWeight: 1310.50544

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Descriptors Computed from Structure

Canonical SMILES:

CN(C(CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)O)C(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CO)NC(=O)C(CC3=CC=CC=C3)NC(=O)CNC(=O)C4CC(CN4C(=O)C5CCCN5C(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)N)O

Isomeric SMILES

CN([C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)[C@@H]4CC(CN4C(=O)[C@@H]5CCCN5C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O

InChI

InChI=1S/C62H91N19O13/c1-78(47(31-38-18-8-4-9-19-38)54(88)76-43(59(93)94)24-14-28-72-62(68)69)57(91)49(32-39-20-10-5-11-21-39)79(2)55(89)45(36-82)77-52(86)44(30-37-16-6-3-7-17-37)74-50(84)34-73-53(87)48-33-40(83)35-81(48)58(92)46-25-15-29-80(46)56(90)42(23-13-27-71-61(66)67)75-51(85)41(63)22-12-26-70-60(64)65/h3-11,16-21,40-49,82-83H,12-15,22-36,63H2,1-2H3,(H,73,87)(H,74,84)(H,75,85)(H,76,88)(H,77,86)(H,93,94)(H4,64,65,70)(H4,66,67,71)(H4,68,69,72)/t40?,41-,42+,43+,44+,45+,46+,47+,48+,49-/m1/s1