N-[[(3R,9S,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-methylcyclohexanecarboxamide

C37H54N4O7 — CID 44617255

About N-[[(3R,9S,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-methylcyclohexanecarboxamide

N-[[(3R,9S,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-methylcyclohexanecarboxamide (PubChem CID 44617255) has the molecular formula C37H54N4O7 and a molecular weight of 666.86 g/mol. Its IUPAC name is N-[[(3R,9S,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-methylcyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[[(3R,9S,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-methylcyclohexanecarboxamide
• PubChem CID: 44617255
• Molecular Formula: C37H54N4O7
• Molecular Weight: 666.86 g/mol
• Exact Mass: 666.40
• IUPAC Name: N-[[(3R,9S,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-methylcyclohexanecarboxamide
• 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/C37H54N4O7/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/h14-19,21,25-28,34,42H,6-13,20,22-24H2,1-5H3,(H2,38,39,45)/t25-,26+,27-,34-/m1/s1
• InChIKey: BGLDXYVALRKHCQ-GMERYBDXSA-N
• XLogP: 6.17
• 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	666.86
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,9S,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-methylcyclohexanecarboxamide?

The IUPAC name of N-[[(3R,9S,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-methylcyclohexanecarboxamide (CID 44617255) is N-[[(3R,9S,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-methylcyclohexanecarboxamide.

What is the SMILES notation for N-[[(3R,9S,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-methylcyclohexanecarboxamide?

The canonical SMILES for N-[[(3R,9S,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-methylcyclohexanecarboxamide 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-[[(3R,9S,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-methylcyclohexanecarboxamide?

The InChIKey is BGLDXYVALRKHCQ-GMERYBDXSA-N. The full InChI is InChI=1S/C37H54N4O7/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/h14-19,21,25-28,34,42H,6-13,20,22-24H2,1-5H3,(H2,38,39,45)/t25-,26+,27-,34-/m1/s1.

What are the key properties of N-[[(3R,9S,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-methylcyclohexanecarboxamide?

N-[[(3R,9S,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-methylcyclohexanecarboxamide has a molecular weight of 666.86 g/mol, XLogP of 6.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,9S,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-methylcyclohexanecarboxamide is sourced from PubChem (CID 44617255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).