N-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide

C26H39ClN4O3 — CID 11753741

IUPACN-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
SMILESCNCC(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C(=O)C(C)C)C2CCCCC2)C1
InChIInChI=1S/C26H39ClN4O3/c1-18(2)25(33)31(21-7-5-4-6-8-21)22-13-14-30(17-22)26(34)23(29-24(32)16-28-3)15-19-9-11-20(27)12-10-19/h9-12,18,21-23,28H,4-8,13-17H2,1-3H3,(H,29,32)
InChIKeyQWBJWORBTVEJHR-UHFFFAOYSA-N
MW491.08 g/mol
LogP3.00
Rot. Bonds9

About N-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide

N-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide (PubChem CID 11753741) has the molecular formula C26H39ClN4O3 and a molecular weight of 491.08 g/mol. Its IUPAC name is N-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
PubChem CID11753741
Molecular FormulaC26H39ClN4O3
Molecular Weight491.08 g/mol
Exact Mass490.27
IUPAC NameN-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
SMILESCNCC(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C(=O)C(C)C)C2CCCCC2)C1
InChIInChI=1S/C26H39ClN4O3/c1-18(2)25(33)31(21-7-5-4-6-8-21)22-13-14-30(17-22)26(34)23(29-24(32)16-28-3)15-19-9-11-20(27)12-10-19/h9-12,18,21-23,28H,4-8,13-17H2,1-3H3,(H,29,32)
InChIKeyQWBJWORBTVEJHR-UHFFFAOYSA-N
XLogP3.00
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.08
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575029
N-[1-[2-[(2-amino-3-piperidin-4-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
CID 11169116
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-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentylfuran-2-carboxamide
CID 58633979
N-[3-(4-chlorophenyl)-1-[3-[cyclohexyl-(2-phenylacetyl)amino]azetidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575018
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-[3-[methylsulfonyl(propan-2-yl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575026
N-[1-[3-[benzenesulfonyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575031
N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
CID 69143452
tert-butyl N-[1-[[(2R)-3-(4-chlorophenyl)-1-[[(3S)-3-[cyclohexyl(2-methylpropanoyl)amino]pyrrolidin-1-yl]amino]-1-oxopropan-2-yl]amino]propan-2-yl]carbamate
CID 67345562

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide?
The IUPAC name of N-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide (CID 11753741) is N-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide.
What is the SMILES notation for N-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide?
The canonical SMILES for N-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide is CNCC(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCC(N(C(=O)C(C)C)C2CCCCC2)C1.
What is the InChIKey of N-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide?
The InChIKey is QWBJWORBTVEJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39ClN4O3/c1-18(2)25(33)31(21-7-5-4-6-8-21)22-13-14-30(17-22)26(34)23(29-24(32)16-28-3)15-19-9-11-20(27)12-10-19/h9-12,18,21-23,28H,4-8,13-17H2,1-3H3,(H,29,32).
What are the key properties of N-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide?
N-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide has a molecular weight of 491.08 g/mol, XLogP of 3.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide is sourced from PubChem (CID 11753741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).