(2S,4R)-1-[[(3R,6S,9R,14R,17S,20S)-9-azanyl-17-(2-azanyl-2-oxidanylidene-ethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,16,19-pentakis(oxidanylidene)-3-(phenylmethyl)-11,12-dithia-1,4,7,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]carbonyl]-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide

Systemtic Name: (2S,4R)-1-[[(3R,6S,9R,14R,17S,20S)-9-azanyl-17-(2-azanyl-2-oxidanylidene-ethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,16,19-pentakis(oxidanylidene)-3-(phenylmethyl)-11,12-dithia-1,4,7,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]carbonyl]-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]-4-oxidanyl-pyrrolidine-2-carboxamide Openeye Name: (2S,4R)-1-[(3R,6S,9R,14R,17S,20S)-9-amino-17-(2-amino-2-oxo-ethyl)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-2,5,8,16,19-pentaoxo-11,12-dithia-1,4,7,15,18-pentazabicyclo[18.3.0]tricosane-14-carbonyl]-N-[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]-4-hydroxy-pyrrolidine-2-carboxamide CAS Name: (2S,4R)-1-[[(3R,6S,9R,14R,17S,20S)-9-amino-17-(2-amino-2-oxoethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,16,19-pentaoxo-3-(phenylmethyl)-11,12-dithia-1,4,7,15,18-pentazabicyclo[18.3.0]tricosan-14-yl]-oxomethyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxy-2-pyrrolidinecarboxamide IUPAC Name: (2S,4R)-1-[(3R,6S,9R,14R,17S,20S)-9-amino-17-(2-amino-2-oxoethyl)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-2,5,8,16,19-pentaoxo-11,12-dithia-1,4,7,15,18-pentazabicyclo[18.3.0]tricosane-14-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-hydroxypyrrolidine-2-carboxamide Traditional Name: (2S,4R)-1-[(3R,6S,9R,14R,17S,20S)-9-amino-17-(2-amino-2-keto-ethyl)-3-benzyl-6-(4-hydroxybenzyl)-2,5,8,16,19-pentaketo-11,12-dithia-1,4,7,15,18-pentazabicyclo[18.3.0]tricosane-14-carbonyl]-N-[(1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-4-guanidino-butyl]-4-hydroxy-pyrrolidine-2-carboxamide Formula: C46H64N14O12S2 MolecularWeight: 1069.21696

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)N5CC(CC5C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)O)CC(=O)N

Isomeric SMILES

C1C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2C1)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)N5C[C@@H](C[C@H]5C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N)O)CC(=O)N

InChI

InChI=1S/C46H64N14O12S2/c47-28-22-73-74-23-33(45(72)60-21-27(62)18-35(60)43(70)54-29(8-4-14-52-46(50)51)39(66)53-20-37(49)64)58-41(68)31(19-36(48)63)56-42(69)34-9-5-15-59(34)44(71)32(17-24-6-2-1-3-7-24)57-40(67)30(55-38(28)65)16-25-10-12-26(61)13-11-25/h1-3,6-7,10-13,27-35,61-62H,4-5,8-9,14-23,47H2,(H2,48,63)(H2,49,64)(H,53,66)(H,54,70)(H,55,65)(H,56,69)(H,57,67)(H,58,68)(H4,50,51,52)/t27-,28+,29+,30+,31+,32-,33+,34+,35+/m1/s1