2-[(3S)-3-[[2-[2-[8-[2-[2,6-bis(azanyl)hexanoylamino]-5-[bis(azanyl)methylideneamino]pentanoyl]-4-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-1-oxidanylidene-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]-5-[bis(azanyl)methylideneamino]pentanoyl]-4-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-1-oxidanylidene-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)-5-guanidino-pentanoyl]-4-(2-indan-2-ylethyl)-1-oxo-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-[5-(diaminomethylideneamino)-2-[(2,6-diamino-1-oxohexyl)amino]-1-oxopentyl]-4-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-1-oxo-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)-5-(diaminomethylideneamino)pentanoyl]-4-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]-1-oxo-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)-5-guanidino-pentanoyl]-4-(2-indan-2-ylethyl)-1-keto-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: C46H66N12O9S MolecularWeight: 963.15624

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC12C(=O)N(CN2CCC3CC4=CC=CC=C4C3)CC(=O)NC(CO)C(=O)NC5CSC6=CC=CC=C6N(C5=O)CC(=O)O)C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)N

Isomeric SMILES

C1CN(CCC12C(=O)N(CN2CCC3CC4=CC=CC=C4C3)CC(=O)NC(CO)C(=O)N[C@@H]5CSC6=CC=CC=C6N(C5=O)CC(=O)O)C(=O)C(CCCN=C(N)N)NC(=O)C(CCCCN)N

InChI

InChI=1S/C46H66N12O9S/c47-17-6-5-10-32(48)40(63)53-33(11-7-18-51-45(49)50)42(65)55-20-15-46(16-21-55)44(67)56(28-57(46)19-14-29-22-30-8-1-2-9-31(30)23-29)24-38(60)52-34(26-59)41(64)54-35-27-68-37-13-4-3-12-36(37)58(43(35)66)25-39(61)62/h1-4,8-9,12-13,29,32-35,59H,5-7,10-11,14-28,47-48H2,(H,52,60)(H,53,63)(H,54,64)(H,61,62)(H4,49,50,51)/t32?,33?,34?,35-/m1/s1