(2S)-6-[[(5S)-5-[2-[2-[[(4R,7S,13S,16R)-16-acetamido-13-(2-azanyl-2-oxidanylidene-ethyl)-7-[3-[bis(azanyl)methylideneamino]propyl]-6,9,12,15-tetrakis(oxidanylidene)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-4-yl]carbonylamino]ethanoylamino]ethanoylamino]-6-azanyl-6-oxidanylidene-hexyl]carbamoylamino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]hexanoic acid

Systemtic Name: (2S)-6-[[(5S)-5-[2-[2-[[(4R,7S,13S,16R)-16-acetamido-13-(2-azanyl-2-oxidanylidene-ethyl)-7-[3-[bis(azanyl)methylideneamino]propyl]-6,9,12,15-tetrakis(oxidanylidene)-1,2-dithia-5,8,11,14-tetrazacycloheptadec-4-yl]carbonylamino]ethanoylamino]ethanoylamino]-6-azanyl-6-oxidanylidene-hexyl]carbamoylamino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]hexanoic acid Openeye Name: (2S)-6-[[(5S)-5-[[2-[[2-[[(4R,7S,13S,16R)-16-acetamido-13-(2-amino-2-oxo-ethyl)-7-(3-guanidinopropyl)-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxo-hexyl]carbamoylamino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]hexanoic acid CAS Name: (2S)-6-[[[[(5S)-5-[[2-[[2-[[[(4R,7S,13S,16R)-16-acetamido-13-(2-amino-2-oxoethyl)-7-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadec-4-yl]-oxomethyl]amino]-1-oxoethyl]amino]-1-oxoethyl]amino]-6-amino-6-oxohexyl]amino]-oxomethyl]amino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]hexanoic acid IUPAC Name: (2S)-6-[[(5S)-5-[[2-[[2-[[(4R,7S,13S,16R)-16-acetamido-13-(2-amino-2-oxoethyl)-7-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-oxohexyl]carbamoylamino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]hexanoic acid Traditional Name: (2S)-6-[[(5S)-5-[[2-[[2-[[(4R,7S,13S,16R)-16-acetamido-13-(2-amino-2-keto-ethyl)-7-(3-guanidinopropyl)-6,9,12,15-tetraketo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]acetyl]amino]acetyl]amino]-6-amino-6-keto-hexyl]carbamoylamino]-2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]hexanoic acid Formula: C49H82N18O21S2 MolecularWeight: 1323.41338

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1CSSCC(NC(=O)C(NC(=O)CNC(=O)C(NC1=O)CC(=O)N)CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)NC(CCCCNC(=O)NCCCCC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)C(=O)N

Isomeric SMILES

CC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC1=O)CC(=O)N)CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCNC(=O)NCCCC[C@@H](C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)C(=O)N

InChI

InChI=1S/C49H82N18O21S2/c1-27(68)60-32-26-90-89-25-31(64-45(84)29(8-6-12-54-48(52)53)62-37(72)20-59-43(82)30(17-34(50)69)63-46(32)85)44(83)58-18-35(70)57-19-36(71)61-28(42(51)81)7-2-4-10-55-49(88)56-11-5-3-9-33(47(86)87)67(15-13-65(21-38(73)74)22-39(75)76)16-14-66(23-40(77)78)24-41(79)80/h28-33H,2-26H2,1H3,(H2,50,69)(H2,51,81)(H,57,70)(H,58,83)(H,59,82)(H,60,68)(H,61,71)(H,62,72)(H,63,85)(H,64,84)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,86,87)(H4,52,53,54)(H2,55,56,88)/t28-,29-,30-,31-,32-,33-/m0/s1