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

C35H46N4O7S — CID 44620718

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

N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide (PubChem CID 44620718) has the molecular formula C35H46N4O7S and a molecular weight of 666.84 g/mol. Its IUPAC name is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide
• PubChem CID: 44620718
• Molecular Formula: C35H46N4O7S
• Molecular Weight: 666.84 g/mol
• Exact Mass: 666.31
• IUPAC Name: N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1
• InChI: InChI=1S/C35H46N4O7S/c1-24-9-12-30(13-10-24)47(43,44)38(5)22-33-25(2)21-39(26(3)23-40)35(42)31-20-29(37-34(41)28-15-17-36-18-16-28)11-14-32(31)46-27(4)8-6-7-19-45-33/h9-18,20,25-27,33,40H,6-8,19,21-23H2,1-5H3,(H,37,41)/t25-,26+,27+,33+/m1/s1
• InChIKey: SGJCLLALMNZBRX-XJVVAVADSA-N
• XLogP: 4.76
• TPSA: 138.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.84
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide (CID 44620718) is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide.

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

The canonical SMILES for N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide is Cc1ccc(S(=O)(=O)N(C)C[C@@H]2OCCCC[C@H](C)Oc3ccc(NC(=O)c4ccncc4)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1.

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

The InChIKey is SGJCLLALMNZBRX-XJVVAVADSA-N. The full InChI is InChI=1S/C35H46N4O7S/c1-24-9-12-30(13-10-24)47(43,44)38(5)22-33-25(2)21-39(26(3)23-40)35(42)31-20-29(37-34(41)28-15-17-36-18-16-28)11-14-32(31)46-27(4)8-6-7-19-45-33/h9-18,20,25-27,33,40H,6-8,19,21-23H2,1-5H3,(H,37,41)/t25-,26+,27+,33+/m1/s1.

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

N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide has a molecular weight of 666.84 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]pyridine-4-carboxamide is sourced from PubChem (CID 44620718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).