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

C38H50N4O7 — CID 44618712

About N-[[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-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,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-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 44618712) has the molecular formula C38H50N4O7 and a molecular weight of 674.84 g/mol. Its IUPAC name is N-[[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-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,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-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: 44618712
• Molecular Formula: C38H50N4O7
• Molecular Weight: 674.84 g/mol
• Exact Mass: 674.37
• IUPAC Name: N-[[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide
• SMILES: COc1ccc(NC(=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/C38H50N4O7/c1-26-23-42(27(2)25-43)37(45)33-22-31(40-38(46)39-30-14-17-32(47-5)18-15-30)16-19-34(33)49-28(3)11-9-10-20-48-35(26)24-41(4)36(44)21-29-12-7-6-8-13-29/h6-8,12-19,22,26-28,35,43H,9-11,20-21,23-25H2,1-5H3,(H2,39,40,46)/t26-,27-,28+,35+/m1/s1
• InChIKey: XXJNFUSZHOEREC-IQRSPBMWSA-N
• XLogP: 5.84
• TPSA: 129.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.84
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-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,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide (CID 44618712) is N-[[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-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,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-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,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide is COc1ccc(NC(=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,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-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 XXJNFUSZHOEREC-IQRSPBMWSA-N. The full InChI is InChI=1S/C38H50N4O7/c1-26-23-42(27(2)25-43)37(45)33-22-31(40-38(46)39-30-14-17-32(47-5)18-15-30)16-19-34(33)49-28(3)11-9-10-20-48-35(26)24-41(4)36(44)21-29-12-7-6-8-13-29/h6-8,12-19,22,26-28,35,43H,9-11,20-21,23-25H2,1-5H3,(H2,39,40,46)/t26-,27-,28+,35+/m1/s1.

What are the key properties of N-[[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-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,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-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 674.84 g/mol, XLogP of 5.84, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)carbamoylamino]-3,10-dimethyl-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 44618712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).