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

C36H52N4O6 — CID 44619217

About N-[[(3R,9R,10R)-16-(cyclohexylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-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-[[(3R,9R,10R)-16-(cyclohexylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-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 44619217) has the molecular formula C36H52N4O6 and a molecular weight of 636.83 g/mol. Its IUPAC name is N-[[(3R,9R,10R)-16-(cyclohexylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-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-[[(3R,9R,10R)-16-(cyclohexylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-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: 44619217
• Molecular Formula: C36H52N4O6
• Molecular Weight: 636.83 g/mol
• Exact Mass: 636.39
• IUPAC Name: N-[[(3R,9R,10R)-16-(cyclohexylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-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: C[C@@H]1CCCCO[C@@H](CN(C)C(=O)c2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O1
• InChI: InChI=1S/C36H52N4O6/c1-25-22-40(26(2)24-41)35(43)31-21-30(38-36(44)37-29-16-9-6-10-17-29)18-19-32(31)46-27(3)13-11-12-20-45-33(25)23-39(4)34(42)28-14-7-5-8-15-28/h5,7-8,14-15,18-19,21,25-27,29,33,41H,6,9-13,16-17,20,22-24H2,1-4H3,(H2,37,38,44)/t25-,26-,27-,33+/m1/s1
• InChIKey: RIZCCGHJUYPGOE-CDNUTCOBSA-N
• XLogP: 5.71
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.83
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,9R,10R)-16-(cyclohexylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-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-[[(3R,9R,10R)-16-(cyclohexylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-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 44619217) is N-[[(3R,9R,10R)-16-(cyclohexylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-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-[[(3R,9R,10R)-16-(cyclohexylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-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-[[(3R,9R,10R)-16-(cyclohexylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-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 C[C@@H]1CCCCO[C@@H](CN(C)C(=O)c2ccccc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O1.

What is the InChIKey of N-[[(3R,9R,10R)-16-(cyclohexylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-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 RIZCCGHJUYPGOE-CDNUTCOBSA-N. The full InChI is InChI=1S/C36H52N4O6/c1-25-22-40(26(2)24-41)35(43)31-21-30(38-36(44)37-29-16-9-6-10-17-29)18-19-32(31)46-27(3)13-11-12-20-45-33(25)23-39(4)34(42)28-14-7-5-8-15-28/h5,7-8,14-15,18-19,21,25-27,29,33,41H,6,9-13,16-17,20,22-24H2,1-4H3,(H2,37,38,44)/t25-,26-,27-,33+/m1/s1.

What are the key properties of N-[[(3R,9R,10R)-16-(cyclohexylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-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-[[(3R,9R,10R)-16-(cyclohexylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-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 636.83 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,9R,10R)-16-(cyclohexylcarbamoylamino)-12-[(2R)-1-hydroxypropan-2-yl]-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 44619217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).