N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide

C26H39ClN4O3 — CID 58633936

IUPACN-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
SMILESCC(C)CC(=O)N(C1CCCC1)[C@H]1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCN)C1
InChIInChI=1S/C26H39ClN4O3/c1-18(2)15-25(33)31(21-5-3-4-6-21)22-12-14-30(17-22)26(34)23(29-24(32)11-13-28)16-19-7-9-20(27)10-8-19/h7-10,18,21-23H,3-6,11-17,28H2,1-2H3,(H,29,32)/t22-,23+/m0/s1
InChIKeyLCQYBXQJPDRUNH-XZOQPEGZSA-N
MW491.08 g/mol
LogP3.13
Rot. Bonds10

About N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide

N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide (PubChem CID 58633936) has the molecular formula C26H39ClN4O3 and a molecular weight of 491.08 g/mol. Its IUPAC name is N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide.

Molecular Properties

Compound NameN-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
PubChem CID58633936
Molecular FormulaC26H39ClN4O3
Molecular Weight491.08 g/mol
Exact Mass490.27
IUPAC NameN-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
SMILESCC(C)CC(=O)N(C1CCCC1)[C@H]1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCN)C1
InChIInChI=1S/C26H39ClN4O3/c1-18(2)15-25(33)31(21-5-3-4-6-21)22-12-14-30(17-22)26(34)23(29-24(32)11-13-28)16-19-7-9-20(27)10-8-19/h7-10,18,21-23H,3-6,11-17,28H2,1-2H3,(H,29,32)/t22-,23+/m0/s1
InChIKeyLCQYBXQJPDRUNH-XZOQPEGZSA-N
XLogP3.13
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.08
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide
CID 23574990
3-amino-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclopentyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]propanamide
CID 58633949
N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentylfuran-2-carboxamide
CID 58633979
N-[1-[3-[acetyl(cyclohexyl)amino]pyrrolidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575029
N-[1-[3-(4-chlorophenyl)-2-[[2-(methylamino)acetyl]amino]propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
CID 11753741
N-[3-(4-chlorophenyl)-1-[3-[cyclohexyl-(2-phenylacetyl)amino]azetidin-1-yl]-1-oxopropan-2-yl]-3-(dimethylamino)propanamide
CID 23575018
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-[1-[2-[(2-amino-3-piperidin-4-ylpropanoyl)amino]-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
CID 11169116
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
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[(3S)-3-[cyclohexyl(methylsulfonyl)amino]pyrrolidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11433244
N-[(2R)-3-[4-[3-(4-chlorophenyl)propanoylamino]phenyl]-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]-4-methylpentanamide
CID 91755081

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide?
The IUPAC name of N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide (CID 58633936) is N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide.
What is the SMILES notation for N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide?
The canonical SMILES for N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide is CC(C)CC(=O)N(C1CCCC1)[C@H]1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CCN)C1.
What is the InChIKey of N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide?
The InChIKey is LCQYBXQJPDRUNH-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H39ClN4O3/c1-18(2)15-25(33)31(21-5-3-4-6-21)22-12-14-30(17-22)26(34)23(29-24(32)11-13-28)16-19-7-9-20(27)10-8-19/h7-10,18,21-23H,3-6,11-17,28H2,1-2H3,(H,29,32)/t22-,23+/m0/s1.
What are the key properties of N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide?
N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide has a molecular weight of 491.08 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(2R)-2-(3-aminopropanoylamino)-3-(4-chlorophenyl)propanoyl]pyrrolidin-3-yl]-N-cyclopentyl-3-methylbutanamide is sourced from PubChem (CID 58633936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).