2-[(3S)-3-[[2-[2-[8-[2-[2,6-bis(azanyl)hexanoylamino]propanoyl]-1-oxidanylidene-4-phenethyl-2,4,8-triazaspiro[4.5]decan-2-yl]ethanoylamino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl]ethanoic acid

Systemtic Name: 2-[(3S)-3-[[2-[2-[8-[2-[2,6-bis(azanyl)hexanoylamino]propanoyl]-1-oxidanylidene-4-phenethyl-2,4,8-triazaspiro[4.5]decan-2-yl]ethanoylamino]-3-oxidanyl-propanoyl]amino]-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl]ethanoic acid Openeye Name: 2-[(3S)-3-[[2-[[2-[8-[2-(2,6-diaminohexanoylamino)propanoyl]-1-oxo-4-phenethyl-2,4,8-triazaspiro[4.5]decan-2-yl]acetyl]amino]-3-hydroxy-propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid CAS Name: 2-[(3S)-3-[[2-[[2-[8-[2-[(2,6-diamino-1-oxohexyl)amino]-1-oxopropyl]-1-oxo-4-phenethyl-2,4,8-triazaspiro[4.5]decan-2-yl]-1-oxoethyl]amino]-3-hydroxy-1-oxopropyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid IUPAC Name: 2-[(3S)-3-[[2-[[2-[8-[2-(2,6-diaminohexanoylamino)propanoyl]-1-oxo-4-phenethyl-2,4,8-triazaspiro[4.5]decan-2-yl]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid Traditional Name: 2-[(3S)-3-[[2-[[2-[8-[2-(2,6-diaminohexanoylamino)propanoyl]-1-keto-4-phenethyl-2,4,8-triazaspiro[4.5]decan-2-yl]acetyl]amino]-3-hydroxy-propanoyl]amino]-4-keto-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid Formula: C40H55N9O9S MolecularWeight: 837.9846

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCC2(CC1)C(=O)N(CN2CCC3=CC=CC=C3)CC(=O)NC(CO)C(=O)NC4CSC5=CC=CC=C5N(C4=O)CC(=O)O)NC(=O)C(CCCCN)N

Isomeric SMILES

CC(C(=O)N1CCC2(CC1)C(=O)N(CN2CCC3=CC=CC=C3)CC(=O)NC(CO)C(=O)N[C@@H]4CSC5=CC=CC=C5N(C4=O)CC(=O)O)NC(=O)C(CCCCN)N

InChI

InChI=1S/C40H55N9O9S/c1-26(43-35(54)28(42)11-7-8-17-41)37(56)46-19-15-40(16-20-46)39(58)47(25-48(40)18-14-27-9-3-2-4-10-27)21-33(51)44-29(23-50)36(55)45-30-24-59-32-13-6-5-12-31(32)49(38(30)57)22-34(52)53/h2-6,9-10,12-13,26,28-30,50H,7-8,11,14-25,41-42H2,1H3,(H,43,54)(H,44,51)(H,45,55)(H,52,53)/t26?,28?,29?,30-/m1/s1