(4S)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-nitrophenyl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methyl-pentanoyl]oxy-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-1-[(2S)-2,6-bis(azanyl)hexanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (4S)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(4-nitrophenyl)propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-4-methyl-pentanoyl]oxy-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-1-[(2S)-2,6-bis(azanyl)hexanoyl]pyrrolidin-2-yl]carbonylamino]-3-methyl-pentanoyl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (4S)-5-[[(1S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]oxy-1-benzyl-2-oxo-ethyl]amino]-4-[[(2S,3S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methyl-pentanoyl]amino]-5-oxo-pentanoic acid CAS Name: (4S)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-4-methyl-1-oxopentoxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S,3S)-2-[[[(2S)-1-[(2S)-2,6-diamino-1-oxohexyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methyl-1-oxopentyl]amino]-5-oxopentanoic acid IUPAC Name: (4S)-5-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]oxy-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S,3S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid Traditional Name: (4S)-5-[[(1S)-2-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-5-guanidino-pentanoyl]amino]-4-methyl-pentanoyl]oxy-1-benzyl-2-keto-ethyl]amino]-4-[[(2S,3S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]prolyl]amino]-3-methyl-pentanoyl]amino]-5-keto-valeric acid Formula: C52H79N13O13 MolecularWeight: 1094.26296

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)OC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC2=CC=C(C=C2)[N+](=O)[O-])N)NC(=O)C3CCCN3C(=O)C(CCCCN)N

Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CC=C(C=C2)[N+](=O)[O-])N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)N

InChI

InChI=1S/C52H79N13O13/c1-5-31(4)43(63-47(71)41-17-12-26-64(41)49(73)35(54)15-9-10-24-53)48(72)60-38(22-23-42(66)67)46(70)62-40(29-32-13-7-6-8-14-32)51(75)78-50(74)39(27-30(2)3)61-45(69)37(16-11-25-58-52(56)57)59-44(68)36(55)28-33-18-20-34(21-19-33)65(76)77/h6-8,13-14,18-21,30-31,35-41,43H,5,9-12,15-17,22-29,53-55H2,1-4H3,(H,59,68)(H,60,72)(H,61,69)(H,62,70)(H,63,71)(H,66,67)(H4,56,57,58)/t31-,35-,36-,37-,38-,39-,40-,41-,43-/m0/s1