N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide

C27H36N2O4 — CID 44535263

IUPACN-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide
SMILESCCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(O)c(-c2ccc(OC)cc2)c1
InChIInChI=1S/C27H36N2O4/c1-3-4-16-28-27(32)24(17-19-8-6-5-7-9-19)29-26(31)21-12-15-25(30)23(18-21)20-10-13-22(33-2)14-11-20/h10-15,18-19,24,30H,3-9,16-17H2,1-2H3,(H,28,32)(H,29,31)/t24-/m0/s1
InChIKeyNDJHLUWTAASRSM-DEOSSOPVSA-N
MW452.60 g/mol
LogP5.05
Rot. Bonds10

About N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide

N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide (PubChem CID 44535263) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide
PubChem CID44535263
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC NameN-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide
SMILESCCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(O)c(-c2ccc(OC)cc2)c1
InChIInChI=1S/C27H36N2O4/c1-3-4-16-28-27(32)24(17-19-8-6-5-7-9-19)29-26(31)21-12-15-25(30)23(18-21)20-10-13-22(33-2)14-11-20/h10-15,18-19,24,30H,3-9,16-17H2,1-2H3,(H,28,32)(H,29,31)/t24-/m0/s1
InChIKeyNDJHLUWTAASRSM-DEOSSOPVSA-N
XLogP5.05
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.60
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide?
The IUPAC name of N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide (CID 44535263) is N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide.
What is the SMILES notation for N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide?
The canonical SMILES for N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide is CCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(O)c(-c2ccc(OC)cc2)c1.
What is the InChIKey of N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide?
The InChIKey is NDJHLUWTAASRSM-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-3-4-16-28-27(32)24(17-19-8-6-5-7-9-19)29-26(31)21-12-15-25(30)23(18-21)20-10-13-22(33-2)14-11-20/h10-15,18-19,24,30H,3-9,16-17H2,1-2H3,(H,28,32)(H,29,31)/t24-/m0/s1.
What are the key properties of N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide?
N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide has a molecular weight of 452.60 g/mol, XLogP of 5.05, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(butylamino)-3-cyclohexyl-1-oxopropan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 44535263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).