N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-3-(2-ethylimidazol-1-yl)-N-methylpropanamide

C25H36N4O3 — CID 129457232

IUPACN-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-3-(2-ethylimidazol-1-yl)-N-methylpropanamide
SMILESCCc1nccn1CCC(=O)N(C)[C@@H]1CC[C@@](CNC(C)=O)(c2ccccc2)CC[C@H]1O
InChIInChI=1S/C25H36N4O3/c1-4-23-26-15-17-29(23)16-12-24(32)28(3)21-10-13-25(14-11-22(21)31,18-27-19(2)30)20-8-6-5-7-9-20/h5-9,15,17,21-22,31H,4,10-14,16,18H2,1-3H3,(H,27,30)/t21-,22-,25-/m1/s1
InChIKeyOPVMMZOGOJOZBD-TZBSWOFLSA-N
MW440.59 g/mol
LogP2.67
Rot. Bonds8

About N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-3-(2-ethylimidazol-1-yl)-N-methylpropanamide

N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-3-(2-ethylimidazol-1-yl)-N-methylpropanamide (PubChem CID 129457232) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-3-(2-ethylimidazol-1-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-3-(2-ethylimidazol-1-yl)-N-methylpropanamide
PubChem CID129457232
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC NameN-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-3-(2-ethylimidazol-1-yl)-N-methylpropanamide
SMILESCCc1nccn1CCC(=O)N(C)[C@@H]1CC[C@@](CNC(C)=O)(c2ccccc2)CC[C@H]1O
InChIInChI=1S/C25H36N4O3/c1-4-23-26-15-17-29(23)16-12-24(32)28(3)21-10-13-25(14-11-22(21)31,18-27-19(2)30)20-8-6-5-7-9-20/h5-9,15,17,21-22,31H,4,10-14,16,18H2,1-3H3,(H,27,30)/t21-,22-,25-/m1/s1
InChIKeyOPVMMZOGOJOZBD-TZBSWOFLSA-N
XLogP2.67
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-3-(2-ethylimidazol-1-yl)-N-methylpropanamide?
The IUPAC name of N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-3-(2-ethylimidazol-1-yl)-N-methylpropanamide (CID 129457232) is N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-3-(2-ethylimidazol-1-yl)-N-methylpropanamide.
What is the SMILES notation for N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-3-(2-ethylimidazol-1-yl)-N-methylpropanamide?
The canonical SMILES for N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-3-(2-ethylimidazol-1-yl)-N-methylpropanamide is CCc1nccn1CCC(=O)N(C)[C@@H]1CC[C@@](CNC(C)=O)(c2ccccc2)CC[C@H]1O.
What is the InChIKey of N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-3-(2-ethylimidazol-1-yl)-N-methylpropanamide?
The InChIKey is OPVMMZOGOJOZBD-TZBSWOFLSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-4-23-26-15-17-29(23)16-12-24(32)28(3)21-10-13-25(14-11-22(21)31,18-27-19(2)30)20-8-6-5-7-9-20/h5-9,15,17,21-22,31H,4,10-14,16,18H2,1-3H3,(H,27,30)/t21-,22-,25-/m1/s1.
What are the key properties of N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-3-(2-ethylimidazol-1-yl)-N-methylpropanamide?
N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-3-(2-ethylimidazol-1-yl)-N-methylpropanamide has a molecular weight of 440.59 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-5-(acetamidomethyl)-2-hydroxy-5-phenylcycloheptyl]-3-(2-ethylimidazol-1-yl)-N-methylpropanamide is sourced from PubChem (CID 129457232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).