2-[(3S)-3-[[2-[2-[8-[2-(2-azanylpropanoylamino)-5-[bis(azanyl)methylideneamino]pentanoyl]-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-azanylpropanoylamino)-5-[bis(azanyl)methylideneamino]pentanoyl]-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-aminopropanoylamino)-5-guanidino-pentanoyl]-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-amino-1-oxopropyl)amino]-5-(diaminomethylideneamino)-1-oxopentyl]-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-aminopropanoylamino)-5-(diaminomethylideneamino)pentanoyl]-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-(alanylamino)-5-guanidino-pentanoyl]-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: C40H55N11O9S MolecularWeight: 865.998

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC(CCCN=C(N)N)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)N

Isomeric SMILES

CC(C(=O)NC(CCCN=C(N)N)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)N

InChI

InChI=1S/C40H55N11O9S/c1-25(41)34(56)46-27(10-7-16-44-39(42)43)36(58)48-18-14-40(15-19-48)38(60)49(24-50(40)17-13-26-8-3-2-4-9-26)20-32(53)45-28(22-52)35(57)47-29-23-61-31-12-6-5-11-30(31)51(37(29)59)21-33(54)55/h2-6,8-9,11-12,25,27-29,52H,7,10,13-24,41H2,1H3,(H,45,53)(H,46,56)(H,47,57)(H,54,55)(H4,42,43,44)/t25?,27?,28?,29-/m1/s1