N-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide

C26H39ClN4O3 — CID 23575029

IUPACN-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
SMILESCC(=O)N(C1CCCCC1)C1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)CCN(C)C)C1
InChIInChI=1S/C26H39ClN4O3/c1-19(32)31(22-7-5-4-6-8-22)23-13-16-30(18-23)26(34)24(28-25(33)14-15-29(2)3)17-20-9-11-21(27)12-10-20/h9-12,22-24H,4-8,13-18H2,1-3H3,(H,28,33)
InChIKeyQXKLQSDGIFFKRP-UHFFFAOYSA-N
MW491.08 g/mol
LogP3.10
Rot. Bonds9

About N-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide

N-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide (PubChem CID 23575029) has the molecular formula C26H39ClN4O3 and a molecular weight of 491.08 g/mol. Its IUPAC name is N-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide.

Molecular Properties

Compound NameN-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
PubChem CID23575029
Molecular FormulaC26H39ClN4O3
Molecular Weight491.08 g/mol
Exact Mass490.27
IUPAC NameN-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
SMILESCC(=O)N(C1CCCCC1)C1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)CCN(C)C)C1
InChIInChI=1S/C26H39ClN4O3/c1-19(32)31(22-7-5-4-6-8-22)23-13-16-30(18-23)26(34)24(28-25(33)14-15-29(2)3)17-20-9-11-21(27)12-10-20/h9-12,22-24H,4-8,13-18H2,1-3H3,(H,28,33)
InChIKeyQXKLQSDGIFFKRP-UHFFFAOYSA-N
XLogP3.10
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.08
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-chlorophenyl)-1-[3-[cyclohexyl-(2-phenylacetyl)amino]azetidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575018
N-[1-[3-[benzenesulfonyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575031
N-[3-(4-chlorophenyl)-1-[3-[methylsulfonyl(propan-2-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575026
N-[1-[2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
CID 23574990
N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
CID 58633936
N-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
CID 11753741
N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentylfuran-2-carboxamide
CID 58633979
3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclopentyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide
CID 58633949
N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23588994
tert-butyl 3-[[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]azetidine-1-carboxylate
CID 142684831
N-[1-[2-[(2-amino-3-piperidin-4-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
CID 11169116
1-[1-[(2S)-3-(4-chlorophenyl)-2-[[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]amino]propanoyl]piperidin-4-yl]-1-cyclohexyl-3,3-dimethylurea
CID 91265774

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide?
The IUPAC name of N-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide (CID 23575029) is N-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide.
What is the SMILES notation for N-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide?
The canonical SMILES for N-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide is CC(=O)N(C1CCCCC1)C1CCN(C(=O)C(Cc2ccc(Cl)cc2)NC(=O)CCN(C)C)C1.
What is the InChIKey of N-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide?
The InChIKey is QXKLQSDGIFFKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39ClN4O3/c1-19(32)31(22-7-5-4-6-8-22)23-13-16-30(18-23)26(34)24(28-25(33)14-15-29(2)3)17-20-9-11-21(27)12-10-20/h9-12,22-24H,4-8,13-18H2,1-3H3,(H,28,33).
What are the key properties of N-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide?
N-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide has a molecular weight of 491.08 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide is sourced from PubChem (CID 23575029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).