(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-cyclohexyl-ethanoyl)amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-4-yl)propanoyl]amino]-6-azanyl-hexanoyl]amino]-4-azanyl-4-oxidanylidene-butanoic acid

Systemtic Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-cyclohexyl-ethanoyl)amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-4-yl)propanoyl]amino]-6-azanyl-hexanoyl]amino]-4-azanyl-4-oxidanylidene-butanoic acid Openeye Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-cyclohexyl-acetyl)amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-4-yl)propanoyl]amino]-6-amino-hexanoyl]amino]-4-amino-4-oxo-butanoic acid CAS Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-cyclohexyl-1-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-indol-4-yl)-1-oxopropyl]amino]-6-amino-1-oxohexyl]amino]-4-amino-4-oxobutanoic acid IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-cyclohexylacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-4-yl)propanoyl]amino]-6-aminohexanoyl]amino]-4-amino-4-oxobutanoic acid Traditional Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamido-2-cyclohexyl-acetyl)amino]-5-guanidino-pentanoyl]amino]-3-phenyl-propanoyl]amino]-3-(1H-indol-4-yl)propanoyl]amino]-6-amino-hexanoyl]amino]-4-amino-4-keto-butyric acid Formula: C46H66N12O9 MolecularWeight: 931.09124

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(C1CCCCC1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC3=C4C=CNC4=CC=C3)C(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)O

Isomeric SMILES

CC(=O)NC(C1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=C4C=CNC4=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)O

InChI

InChI=1S/C46H66N12O9/c1-27(59)53-39(29-14-6-3-7-15-29)44(65)55-34(19-11-22-52-46(49)50)40(61)56-35(24-28-12-4-2-5-13-28)42(63)57-36(25-30-16-10-18-32-31(30)20-23-51-32)43(64)54-33(17-8-9-21-47)41(62)58-37(45(66)67)26-38(48)60/h2,4-5,10,12-13,16,18,20,23,29,33-37,39,51H,3,6-9,11,14-15,17,19,21-22,24-26,47H2,1H3,(H2,48,60)(H,53,59)(H,54,64)(H,55,65)(H,56,61)(H,57,63)(H,58,62)(H,66,67)(H4,49,50,52)/t33-,34-,35-,36-,37-,39?/m0/s1