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

Systemtic Name: (2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanylpropanoyl]amino]-3-oxidanyl-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylpyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoic acid CAS Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxopropyl]amino]-4-methyl-1-oxopentyl]amino]-5-oxopentanoic acid IUPAC Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid Traditional Name: (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxy-butanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methyl-pentanoyl]prolyl]prolyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-5-keto-valeric acid Formula: C46H80N14O14 MolecularWeight: 1053.2128

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CCC(=O)N)C(=O)O)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(C)N

Isomeric SMILES

C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](C)N)O

InChI

InChI=1S/C46H80N14O14/c1-22(2)19-29(39(67)54-28(45(73)74)14-15-34(48)63)55-37(65)25(6)52-38(66)27(11-8-16-51-46(49)50)53-41(69)32-12-9-17-59(32)44(72)33-13-10-18-60(33)43(71)30(20-23(3)4)56-40(68)31(21-61)57-42(70)35(26(7)62)58-36(64)24(5)47/h22-33,35,61-62H,8-21,47H2,1-7H3,(H2,48,63)(H,52,66)(H,53,69)(H,54,67)(H,55,65)(H,56,68)(H,57,70)(H,58,64)(H,73,74)(H4,49,50,51)/t24-,25-,26+,27-,28-,29-,30-,31-,32-,33-,35-/m0/s1