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-methylpyridine-4-carboxamide

C35H51N5O6 — CID 54615401

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-methylpyridine-4-carboxamide

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-methylpyridine-4-carboxamide (PubChem CID 54615401) has the molecular formula C35H51N5O6 and a molecular weight of 637.82 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-methylpyridine-4-carboxamide.

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-methylpyridine-4-carboxamide
• PubChem CID: 54615401
• Molecular Formula: C35H51N5O6
• Molecular Weight: 637.82 g/mol
• Exact Mass: 637.38
• 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-methylpyridine-4-carboxamide
• SMILES: C[C@@H]1CCCCO[C@@H](CN(C)C(=O)c2ccncc2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O1
• InChI: InChI=1S/C35H51N5O6/c1-24-21-40(25(2)23-41)34(43)30-20-29(38-35(44)37-28-11-6-5-7-12-28)13-14-31(30)46-26(3)10-8-9-19-45-32(24)22-39(4)33(42)27-15-17-36-18-16-27/h13-18,20,24-26,28,32,41H,5-12,19,21-23H2,1-4H3,(H2,37,38,44)/t24-,25-,26-,32+/m1/s1
• InChIKey: LKAFHHVMICRCRJ-ZYMMPZCLSA-N
• XLogP: 5.10
• TPSA: 133.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.82
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-methylpyridine-4-carboxamide?

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-methylpyridine-4-carboxamide (CID 54615401) 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-methylpyridine-4-carboxamide.

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-methylpyridine-4-carboxamide?

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-methylpyridine-4-carboxamide is C[C@@H]1CCCCO[C@@H](CN(C)C(=O)c2ccncc2)[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-methylpyridine-4-carboxamide?

The InChIKey is LKAFHHVMICRCRJ-ZYMMPZCLSA-N. The full InChI is InChI=1S/C35H51N5O6/c1-24-21-40(25(2)23-41)34(43)30-20-29(38-35(44)37-28-11-6-5-7-12-28)13-14-31(30)46-26(3)10-8-9-19-45-32(24)22-39(4)33(42)27-15-17-36-18-16-27/h13-18,20,24-26,28,32,41H,5-12,19,21-23H2,1-4H3,(H2,37,38,44)/t24-,25-,26-,32+/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-methylpyridine-4-carboxamide?

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-methylpyridine-4-carboxamide has a molecular weight of 637.82 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-methylpyridine-4-carboxamide is sourced from PubChem (CID 54615401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).