N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide

C32H44N6O7S — CID 54615500

About N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide

N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide (PubChem CID 54615500) has the molecular formula C32H44N6O7S and a molecular weight of 656.81 g/mol. Its IUPAC name is N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide
• PubChem CID: 54615500
• Molecular Formula: C32H44N6O7S
• Molecular Weight: 656.81 g/mol
• Exact Mass: 656.30
• IUPAC Name: N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide
• SMILES: C[C@@H]1CCCCO[C@@H](CN(C)C(=O)c2ccncc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1
• InChI: InChI=1S/C32H44N6O7S/c1-22-17-38(23(2)20-39)32(41)27-16-26(35-46(42,43)30-19-36(4)21-34-30)9-10-28(27)45-24(3)8-6-7-15-44-29(22)18-37(5)31(40)25-11-13-33-14-12-25/h9-14,16,19,21-24,29,35,39H,6-8,15,17-18,20H2,1-5H3/t22-,23+,24-,29+/m1/s1
• InChIKey: ODNWKNHKBXENDA-HZTMJRFTSA-N
• XLogP: 3.18
• TPSA: 156.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.81
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide?

The IUPAC name of N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide (CID 54615500) is N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide.

What is the SMILES notation for N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide?

The canonical SMILES for N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide is C[C@@H]1CCCCO[C@@H](CN(C)C(=O)c2ccncc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1.

What is the InChIKey of N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide?

The InChIKey is ODNWKNHKBXENDA-HZTMJRFTSA-N. The full InChI is InChI=1S/C32H44N6O7S/c1-22-17-38(23(2)20-39)32(41)27-16-26(35-46(42,43)30-19-36(4)21-34-30)9-10-28(27)45-24(3)8-6-7-15-44-29(22)18-37(5)31(40)25-11-13-33-14-12-25/h9-14,16,19,21-24,29,35,39H,6-8,15,17-18,20H2,1-5H3/t22-,23+,24-,29+/m1/s1.

What are the key properties of N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide?

N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide has a molecular weight of 656.81 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 54615500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).