(3S)-3-[[(2S)-5-azanyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(2S)-5-azanyl-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-bis(azanyl)hexanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-[(2S)-2-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-3-phenyl-propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]-5-oxo-pentanoyl]amino]-4-[(2S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-benzyl-2-hydroxy-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidin-1-yl]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diamino-1-oxohexyl]amino]-1-oxopropyl]amino]-3-methyl-1-oxopentyl]amino]-1,5-dioxopentyl]amino]-4-[(2S)-2-[[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-oxomethyl]-1-pyrrolidinyl]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-hydroxy-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-methyl-pentanoyl]amino]-5-keto-pentanoyl]amino]-4-[(2S)-2-[[(1S)-1-[[(1S)-1-[[(1S)-1-benzyl-2-hydroxy-2-keto-ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-guanidino-butyl]carbamoyl]pyrrolidino]-4-keto-butyric acid Formula: C50H82N14O13 MolecularWeight: 1087.27208

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CC2=CC=CC=C2)C(=O)O)NC(=O)C(C)NC(=O)C(CCCCN)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)N

InChI

InChI=1S/C50H82N14O13/c1-6-28(4)40(63-41(68)29(5)57-42(69)31(52)16-10-11-21-51)47(74)59-33(19-20-38(53)65)44(71)61-35(26-39(66)67)48(75)64-23-13-18-37(64)46(73)58-32(17-12-22-56-50(54)55)43(70)60-34(24-27(2)3)45(72)62-36(49(76)77)25-30-14-8-7-9-15-30/h7-9,14-15,27-29,31-37,40H,6,10-13,16-26,51-52H2,1-5H3,(H2,53,65)(H,57,69)(H,58,73)(H,59,74)(H,60,70)(H,61,71)(H,62,72)(H,63,68)(H,66,67)(H,76,77)(H4,54,55,56)/t28-,29-,31-,32-,33-,34-,35-,36-,37-,40-/m0/s1