N-[[(3S,9S,10S)-16-(cyclohexylcarbamoylamino)-12-[(2S)-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-methyl-2-phenylacetamide

C37H54N4O6 — CID 44618673

About N-[[(3S,9S,10S)-16-(cyclohexylcarbamoylamino)-12-[(2S)-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-methyl-2-phenylacetamide

N-[[(3S,9S,10S)-16-(cyclohexylcarbamoylamino)-12-[(2S)-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-methyl-2-phenylacetamide (PubChem CID 44618673) has the molecular formula C37H54N4O6 and a molecular weight of 650.86 g/mol. Its IUPAC name is N-[[(3S,9S,10S)-16-(cyclohexylcarbamoylamino)-12-[(2S)-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-methyl-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[(3S,9S,10S)-16-(cyclohexylcarbamoylamino)-12-[(2S)-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-methyl-2-phenylacetamide
• PubChem CID: 44618673
• Molecular Formula: C37H54N4O6
• Molecular Weight: 650.86 g/mol
• Exact Mass: 650.40
• IUPAC Name: N-[[(3S,9S,10S)-16-(cyclohexylcarbamoylamino)-12-[(2S)-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-methyl-2-phenylacetamide
• SMILES: C[C@H]1CCCCO[C@H](CN(C)C(=O)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O1
• InChI: InChI=1S/C37H54N4O6/c1-26-23-41(27(2)25-42)36(44)32-22-31(39-37(45)38-30-16-9-6-10-17-30)18-19-33(32)47-28(3)13-11-12-20-46-34(26)24-40(4)35(43)21-29-14-7-5-8-15-29/h5,7-8,14-15,18-19,22,26-28,30,34,42H,6,9-13,16-17,20-21,23-25H2,1-4H3,(H2,38,39,45)/t26-,27-,28-,34+/m0/s1
• InChIKey: WNDCVSJKMKKSLD-RRRPKEFSSA-N
• XLogP: 5.64
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.86
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,9S,10S)-16-(cyclohexylcarbamoylamino)-12-[(2S)-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-methyl-2-phenylacetamide?

The IUPAC name of N-[[(3S,9S,10S)-16-(cyclohexylcarbamoylamino)-12-[(2S)-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-methyl-2-phenylacetamide (CID 44618673) is N-[[(3S,9S,10S)-16-(cyclohexylcarbamoylamino)-12-[(2S)-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-methyl-2-phenylacetamide.

What is the SMILES notation for N-[[(3S,9S,10S)-16-(cyclohexylcarbamoylamino)-12-[(2S)-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-methyl-2-phenylacetamide?

The canonical SMILES for N-[[(3S,9S,10S)-16-(cyclohexylcarbamoylamino)-12-[(2S)-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-methyl-2-phenylacetamide is C[C@H]1CCCCO[C@H](CN(C)C(=O)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O1.

What is the InChIKey of N-[[(3S,9S,10S)-16-(cyclohexylcarbamoylamino)-12-[(2S)-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-methyl-2-phenylacetamide?

The InChIKey is WNDCVSJKMKKSLD-RRRPKEFSSA-N. The full InChI is InChI=1S/C37H54N4O6/c1-26-23-41(27(2)25-42)36(44)32-22-31(39-37(45)38-30-16-9-6-10-17-30)18-19-33(32)47-28(3)13-11-12-20-46-34(26)24-40(4)35(43)21-29-14-7-5-8-15-29/h5,7-8,14-15,18-19,22,26-28,30,34,42H,6,9-13,16-17,20-21,23-25H2,1-4H3,(H2,38,39,45)/t26-,27-,28-,34+/m0/s1.

What are the key properties of N-[[(3S,9S,10S)-16-(cyclohexylcarbamoylamino)-12-[(2S)-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-methyl-2-phenylacetamide?

N-[[(3S,9S,10S)-16-(cyclohexylcarbamoylamino)-12-[(2S)-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-methyl-2-phenylacetamide has a molecular weight of 650.86 g/mol, XLogP of 5.64, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,9S,10S)-16-(cyclohexylcarbamoylamino)-12-[(2S)-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-methyl-2-phenylacetamide is sourced from PubChem (CID 44618673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).