N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide

C29H39N3O4 — CID 44535262

IUPACN-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(-c2cc(C(=O)N[C@@H](CC3CCCCC3)C(=O)NCCN3CCCC3)ccc2O)cc1
InChIInChI=1S/C29H39N3O4/c1-36-24-12-9-22(10-13-24)25-20-23(11-14-27(25)33)28(34)31-26(19-21-7-3-2-4-8-21)29(35)30-15-18-32-16-5-6-17-32/h9-14,20-21,26,33H,2-8,15-19H2,1H3,(H,30,35)(H,31,34)/t26-/m0/s1
InChIKeyQNARLBYVRFFRHW-SANMLTNESA-N
MW493.65 g/mol
LogP4.35
Rot. Bonds10

About N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide

N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide (PubChem CID 44535262) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide
PubChem CID44535262
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC NameN-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(-c2cc(C(=O)N[C@@H](CC3CCCCC3)C(=O)NCCN3CCCC3)ccc2O)cc1
InChIInChI=1S/C29H39N3O4/c1-36-24-12-9-22(10-13-24)25-20-23(11-14-27(25)33)28(34)31-26(19-21-7-3-2-4-8-21)29(35)30-15-18-32-16-5-6-17-32/h9-14,20-21,26,33H,2-8,15-19H2,1H3,(H,30,35)(H,31,34)/t26-/m0/s1
InChIKeyQNARLBYVRFFRHW-SANMLTNESA-N
XLogP4.35
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide?
The IUPAC name of N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide (CID 44535262) is N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide.
What is the SMILES notation for N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide?
The canonical SMILES for N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide is COc1ccc(-c2cc(C(=O)N[C@@H](CC3CCCCC3)C(=O)NCCN3CCCC3)ccc2O)cc1.
What is the InChIKey of N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide?
The InChIKey is QNARLBYVRFFRHW-SANMLTNESA-N. The full InChI is InChI=1S/C29H39N3O4/c1-36-24-12-9-22(10-13-24)25-20-23(11-14-27(25)33)28(34)31-26(19-21-7-3-2-4-8-21)29(35)30-15-18-32-16-5-6-17-32/h9-14,20-21,26,33H,2-8,15-19H2,1H3,(H,30,35)(H,31,34)/t26-/m0/s1.
What are the key properties of N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide?
N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide has a molecular weight of 493.65 g/mol, XLogP of 4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-cyclohexyl-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]-4-hydroxy-3-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 44535262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).