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

Systemtic Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-azanylpropanoyl]amino]-3-oxidanyl-butanoyl]amino]-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxy-butanoyl]amino]-4-hydroxy-4-oxo-butanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-1-oxopropyl]amino]-3-hydroxy-1-oxobutyl]amino]-4-hydroxy-1,4-dioxobutyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methyl-1-oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-4-hydroxy-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxy-butanoyl]amino]-4-hydroxy-4-keto-butanoyl]prolyl]amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-valeric acid Formula: C49H80N12O13 MolecularWeight: 1045.2321

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCN=C(N)N)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(C)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N

InChI

InChI=1S/C49H80N12O13/c1-9-27(6)38(45(70)58-35(48(73)74)22-26(4)5)59-43(68)32(21-25(2)3)55-42(67)33(23-30-15-11-10-12-16-30)56-41(66)31(17-13-19-53-49(51)52)54-44(69)36-18-14-20-61(36)47(72)34(24-37(63)64)57-46(71)39(29(8)62)60-40(65)28(7)50/h10-12,15-16,25-29,31-36,38-39,62H,9,13-14,17-24,50H2,1-8H3,(H,54,69)(H,55,67)(H,56,66)(H,57,71)(H,58,70)(H,59,68)(H,60,65)(H,63,64)(H,73,74)(H4,51,52,53)/t27-,28-,29+,31-,32-,33-,34-,35-,36-,38-,39-/m0/s1