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

C36H47N3O7S — CID 44619308

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

N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide (PubChem CID 44619308) has the molecular formula C36H47N3O7S and a molecular weight of 665.85 g/mol. Its IUPAC name is N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide
• PubChem CID: 44619308
• Molecular Formula: C36H47N3O7S
• Molecular Weight: 665.85 g/mol
• Exact Mass: 665.31
• IUPAC Name: N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@H](C)O3)cc1
• InChI: InChI=1S/C36H47N3O7S/c1-25-14-17-31(18-15-25)47(43,44)37-30-16-19-33-32(21-30)36(42)39(27(3)24-40)22-26(2)34(45-20-10-9-11-28(4)46-33)23-38(5)35(41)29-12-7-6-8-13-29/h6-8,12-19,21,26-28,34,37,40H,9-11,20,22-24H2,1-5H3/t26-,27+,28+,34+/m1/s1
• InChIKey: GKJKATRECIJKRW-CBZWUMFZSA-N
• XLogP: 5.36
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.85
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide (CID 44619308) is N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide.

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

The canonical SMILES for N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide is Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)OCCCC[C@H](C)O3)cc1.

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

The InChIKey is GKJKATRECIJKRW-CBZWUMFZSA-N. The full InChI is InChI=1S/C36H47N3O7S/c1-25-14-17-31(18-15-25)47(43,44)37-30-16-19-33-32(21-30)36(42)39(27(3)24-40)22-26(2)34(45-20-10-9-11-28(4)46-33)23-38(5)35(41)29-12-7-6-8-13-29/h6-8,12-19,21,26-28,34,37,40H,9-11,20,22-24H2,1-5H3/t26-,27+,28+,34+/m1/s1.

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

N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide has a molecular weight of 665.85 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 7 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-16-[(4-methylphenyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide is sourced from PubChem (CID 44619308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).