(3S)-3-[[(2S)-2-[[(2S)-2-[2-[[(2S)-1-[(2S)-5-azanyl-2-[[(2S)-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-[[(2S)-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(2S)-2-[[(2S)-2-[2-[[(2S)-1-[(2S)-5-azanyl-2-[[(2S)-2-azanylpropanoyl]amino]-5-oxidanylidene-pentanoyl]pyrrolidin-2-yl]carbonylamino]ethanoylamino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-[[(2S)-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxo-pentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-[[(1S)-1-[[(1S)-1-benzyl-2-hydroxy-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-amino-1-oxopropyl]amino]-1,5-dioxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-1-oxo-3-phenylpropyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-keto-pentanoyl]prolyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-4-[[(1S)-1-[[(1S)-1-benzyl-2-hydroxy-2-keto-ethyl]carbamoyl]-4-guanidino-butyl]amino]-4-keto-butyric acid Formula: C52H69N13O13 MolecularWeight: 1084.18356

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CCC(=O)N)C(=O)N1CCCC1C(=O)NCC(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=CC=CC=C3)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC4=CC=CC=C4)C(=O)O)N

Isomeric SMILES

C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)N

InChI

InChI=1S/C52H69N13O13/c1-30(53)44(70)61-35(21-22-41(54)66)50(76)65-24-12-20-40(65)49(75)58-29-42(67)59-36(25-31-13-5-2-6-14-31)46(72)62-37(26-32-15-7-3-8-16-32)47(73)63-38(28-43(68)69)48(74)60-34(19-11-23-57-52(55)56)45(71)64-39(51(77)78)27-33-17-9-4-10-18-33/h2-10,13-18,30,34-40H,11-12,19-29,53H2,1H3,(H2,54,66)(H,58,75)(H,59,67)(H,60,74)(H,61,70)(H,62,72)(H,63,73)(H,64,71)(H,68,69)(H,77,78)(H4,55,56,57)/t30-,34-,35-,36-,37-,38-,39-,40-/m0/s1