(8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(3-aminopropoxy)-N-(cyanomethyl)-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane

C91H115N13O19S — CID 157298183

About (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(3-aminopropoxy)-N-(cyanomethyl)-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane

(8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(3-aminopropoxy)-N-(cyanomethyl)-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane (PubChem CID 157298183) has the molecular formula C91H115N13O19S and a molecular weight of 1727.06 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(3-aminopropoxy)-N-(cyanomethyl)-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(3-aminopropoxy)-N-(cyanomethyl)-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane
• PubChem CID: 157298183
• Molecular Formula: C91H115N13O19S
• Molecular Weight: 1727.06 g/mol
• Exact Mass: 1725.82
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(3-aminopropoxy)-N-(cyanomethyl)-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane
• SMILES: COC(=O)[C@@H]1Cc2ccc(OCCCNC(=O)OC(C)(C)C)c(c2)-c2cc(ccc2OC(=O)OC(C)(C)C)[C@H](N(C)C(=O)OCc2ccccc2)C(=O)C[C@@H](C)C(=O)N1.Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCCCN)c(c2)-c2cc1ccc2O.S
• InChI: InChI=1S/C47H58N10O7.C44H55N3O12.H2S/c1-26-39(27(2)53-41(52-26)30-10-13-32(14-11-30)47(4,5)6)44(61)55-35(17-19-49)46(63)57(7)40-31-12-15-37(58)33(25-31)34-23-29(9-16-38(34)64-22-8-18-48)24-36(43(60)51-21-20-50)56-42(59)28(3)54-45(40)62;1-27-22-34(48)37(47(8)41(52)56-26-28-14-11-10-12-15-28)30-17-19-36(57-42(53)59-44(5,6)7)32(25-30)31-23-29(24-33(39(50)54-9)46-38(27)49)16-18-35(31)55-21-13-20-45-40(51)58-43(2,3)4;/h9-16,23,25,28,35-36,40,58H,8,17-19,21-22,24,48-49H2,1-7H3,(H,51,60)(H,54,62)(H,55,61)(H,56,59);10-12,14-19,23,25,27,33,37H,13,20-22,24,26H2,1-9H3,(H,45,51)(H,46,49);1H2/t28-,35-,36-,40-;27-,33+,37+;/m01./s1
• InChIKey: BBOWAAKNQLEWGZ-JXKJAGDDSA-N
• XLogP: 10.18
• TPSA: 452.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1727.06
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(3-aminopropoxy)-N-(cyanomethyl)-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane?

The IUPAC name of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(3-aminopropoxy)-N-(cyanomethyl)-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane (CID 157298183) is (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(3-aminopropoxy)-N-(cyanomethyl)-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane.

What is the SMILES notation for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(3-aminopropoxy)-N-(cyanomethyl)-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane?

The canonical SMILES for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(3-aminopropoxy)-N-(cyanomethyl)-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane is COC(=O)[C@@H]1Cc2ccc(OCCCNC(=O)OC(C)(C)C)c(c2)-c2cc(ccc2OC(=O)OC(C)(C)C)[C@H](N(C)C(=O)OCc2ccccc2)C(=O)C[C@@H](C)C(=O)N1.Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=O)N[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCCCN)c(c2)-c2cc1ccc2O.S.

What is the InChIKey of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(3-aminopropoxy)-N-(cyanomethyl)-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane?

The InChIKey is BBOWAAKNQLEWGZ-JXKJAGDDSA-N. The full InChI is InChI=1S/C47H58N10O7.C44H55N3O12.H2S/c1-26-39(27(2)53-41(52-26)30-10-13-32(14-11-30)47(4,5)6)44(61)55-35(17-19-49)46(63)57(7)40-31-12-15-37(58)33(25-31)34-23-29(9-16-38(34)64-22-8-18-48)24-36(43(60)51-21-20-50)56-42(59)28(3)54-45(40)62;1-27-22-34(48)37(47(8)41(52)56-26-28-14-11-10-12-15-28)30-17-19-36(57-42(53)59-44(5,6)7)32(25-30)31-23-29(24-33(39(50)54-9)46-38(27)49)16-18-35(31)55-21-13-20-45-40(51)58-43(2,3)4;/h9-16,23,25,28,35-36,40,58H,8,17-19,21-22,24,48-49H2,1-7H3,(H,51,60)(H,54,62)(H,55,61)(H,56,59);10-12,14-19,23,25,27,33,37H,13,20-22,24,26H2,1-9H3,(H,45,51)(H,46,49);1H2/t28-,35-,36-,40-;27-,33+,37+;/m01./s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(3-aminopropoxy)-N-(cyanomethyl)-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane?

(8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(3-aminopropoxy)-N-(cyanomethyl)-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane has a molecular weight of 1727.06 g/mol, XLogP of 10.18, 23 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-4-amino-2-[[2-(4-tert-butylphenyl)-4,6-dimethylpyrimidine-5-carbonyl]amino]butanoyl]-methylamino]-3-(3-aminopropoxy)-N-(cyanomethyl)-18-hydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;methyl (8S,11R,14S)-11-methyl-14-[methyl(phenylmethoxycarbonyl)amino]-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-18-[(2-methylpropan-2-yl)oxycarbonyloxy]-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylate;sulfane is sourced from PubChem (CID 157298183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).