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

C37H48N4O7 — CID 44618944

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

N-[[(3S,9R,10R)-12-[(2S)-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-methylbenzamide (PubChem CID 44618944) has the molecular formula C37H48N4O7 and a molecular weight of 660.81 g/mol. Its IUPAC name is N-[[(3S,9R,10R)-12-[(2S)-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-methylbenzamide.

Molecular Properties

• Compound Name: N-[[(3S,9R,10R)-12-[(2S)-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-methylbenzamide
• PubChem CID: 44618944
• Molecular Formula: C37H48N4O7
• Molecular Weight: 660.81 g/mol
• Exact Mass: 660.35
• IUPAC Name: N-[[(3S,9R,10R)-12-[(2S)-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-methylbenzamide
• SMILES: COc1ccc(NC(=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/C37H48N4O7/c1-25-22-41(26(2)24-42)36(44)32-21-30(39-37(45)38-29-14-17-31(46-5)18-15-29)16-19-33(32)48-27(3)11-9-10-20-47-34(25)23-40(4)35(43)28-12-7-6-8-13-28/h6-8,12-19,21,25-27,34,42H,9-11,20,22-24H2,1-5H3,(H2,38,39,45)/t25-,26+,27+,34+/m1/s1
• InChIKey: OUIDPNWAKNXVST-IAYPMUAMSA-N
• XLogP: 5.91
• TPSA: 129.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.81
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[(3S,9R,10R)-12-[(2S)-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-methylbenzamide (CID 44618944) is N-[[(3S,9R,10R)-12-[(2S)-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-methylbenzamide.

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

The canonical SMILES for N-[[(3S,9R,10R)-12-[(2S)-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-methylbenzamide is COc1ccc(NC(=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]-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-methylbenzamide?

The InChIKey is OUIDPNWAKNXVST-IAYPMUAMSA-N. The full InChI is InChI=1S/C37H48N4O7/c1-25-22-41(26(2)24-42)36(44)32-21-30(39-37(45)38-29-14-17-31(46-5)18-15-29)16-19-33(32)48-27(3)11-9-10-20-47-34(25)23-40(4)35(43)28-12-7-6-8-13-28/h6-8,12-19,21,25-27,34,42H,9-11,20,22-24H2,1-5H3,(H2,38,39,45)/t25-,26+,27+,34+/m1/s1.

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

N-[[(3S,9R,10R)-12-[(2S)-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-methylbenzamide has a molecular weight of 660.81 g/mol, XLogP of 5.91, 8 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-[(2S)-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-methylbenzamide is sourced from PubChem (CID 44618944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).