N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide

C35H51N3O7S — CID 54617069

About N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide

N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide (PubChem CID 54617069) has the molecular formula C35H51N3O7S and a molecular weight of 657.87 g/mol. Its IUPAC name is N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide
• PubChem CID: 54617069
• Molecular Formula: C35H51N3O7S
• Molecular Weight: 657.87 g/mol
• Exact Mass: 657.34
• IUPAC Name: N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide
• SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C35H51N3O7S/c1-25-22-38(26(2)24-39)35(41)31-21-29(36-34(40)28-14-7-5-8-15-28)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-37(4)46(42,43)30-16-9-6-10-17-30/h6,9-10,16-19,21,25-28,33,39H,5,7-8,11-15,20,22-24H2,1-4H3,(H,36,40)/t25-,26-,27+,33-/m1/s1
• InChIKey: VNRAOQHSVCFKRO-JIXXDEQJSA-N
• XLogP: 5.32
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.87
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide?

The IUPAC name of N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide (CID 54617069) is N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide.

What is the SMILES notation for N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide?

The canonical SMILES for N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide is C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)S(=O)(=O)c1ccccc1.

What is the InChIKey of N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide?

The InChIKey is VNRAOQHSVCFKRO-JIXXDEQJSA-N. The full InChI is InChI=1S/C35H51N3O7S/c1-25-22-38(26(2)24-39)35(41)31-21-29(36-34(40)28-14-7-5-8-15-28)18-19-32(31)45-27(3)13-11-12-20-44-33(25)23-37(4)46(42,43)30-16-9-6-10-17-30/h6,9-10,16-19,21,25-28,33,39H,5,7-8,11-15,20,22-24H2,1-4H3,(H,36,40)/t25-,26-,27+,33-/m1/s1.

What are the key properties of N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide?

N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide has a molecular weight of 657.87 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide is sourced from PubChem (CID 54617069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).