N-[[(3S,9R,10S)-12-[(2R)-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-methyl-2-phenylacetamide

C37H49N3O7S — CID 44619508

About N-[[(3S,9R,10S)-12-[(2R)-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-methyl-2-phenylacetamide

N-[[(3S,9R,10S)-12-[(2R)-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-methyl-2-phenylacetamide (PubChem CID 44619508) has the molecular formula C37H49N3O7S and a molecular weight of 679.88 g/mol. Its IUPAC name is N-[[(3S,9R,10S)-12-[(2R)-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-methyl-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[(3S,9R,10S)-12-[(2R)-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-methyl-2-phenylacetamide
• PubChem CID: 44619508
• Molecular Formula: C37H49N3O7S
• Molecular Weight: 679.88 g/mol
• Exact Mass: 679.33
• IUPAC Name: N-[[(3S,9R,10S)-12-[(2R)-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-methyl-2-phenylacetamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)OCCCC[C@H](C)O3)cc1
• InChI: InChI=1S/C37H49N3O7S/c1-26-14-17-32(18-15-26)48(44,45)38-31-16-19-34-33(22-31)37(43)40(28(3)25-41)23-27(2)35(46-20-10-9-11-29(4)47-34)24-39(5)36(42)21-30-12-7-6-8-13-30/h6-8,12-19,22,27-29,35,38,41H,9-11,20-21,23-25H2,1-5H3/t27-,28+,29-,35-/m0/s1
• InChIKey: BBOBAJZLVQEUOV-QWQINHBISA-N
• XLogP: 5.29
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.88
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,9R,10S)-12-[(2R)-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-methyl-2-phenylacetamide?

The IUPAC name of N-[[(3S,9R,10S)-12-[(2R)-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-methyl-2-phenylacetamide (CID 44619508) is N-[[(3S,9R,10S)-12-[(2R)-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-methyl-2-phenylacetamide.

What is the SMILES notation for N-[[(3S,9R,10S)-12-[(2R)-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-methyl-2-phenylacetamide?

The canonical SMILES for N-[[(3S,9R,10S)-12-[(2R)-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-methyl-2-phenylacetamide is Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc2ccccc2)OCCCC[C@H](C)O3)cc1.

What is the InChIKey of N-[[(3S,9R,10S)-12-[(2R)-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-methyl-2-phenylacetamide?

The InChIKey is BBOBAJZLVQEUOV-QWQINHBISA-N. The full InChI is InChI=1S/C37H49N3O7S/c1-26-14-17-32(18-15-26)48(44,45)38-31-16-19-34-33(22-31)37(43)40(28(3)25-41)23-27(2)35(46-20-10-9-11-29(4)47-34)24-39(5)36(42)21-30-12-7-6-8-13-30/h6-8,12-19,22,27-29,35,38,41H,9-11,20-21,23-25H2,1-5H3/t27-,28+,29-,35-/m0/s1.

What are the key properties of N-[[(3S,9R,10S)-12-[(2R)-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-methyl-2-phenylacetamide?

N-[[(3S,9R,10S)-12-[(2R)-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-methyl-2-phenylacetamide has a molecular weight of 679.88 g/mol, XLogP of 5.29, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,9R,10S)-12-[(2R)-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-methyl-2-phenylacetamide is sourced from PubChem (CID 44619508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).