(3S,4S)-1-[3-(cyclohexanecarbonylamino)butanoyl]-4-methylpyrrolidine-3-carboxylic acid

C17H28N2O4 — CID 122112440

IUPAC(3S,4S)-1-[3-(cyclohexanecarbonylamino)butanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC(CC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1)NC(=O)C1CCCCC1
InChIInChI=1S/C17H28N2O4/c1-11-9-19(10-14(11)17(22)23)15(20)8-12(2)18-16(21)13-6-4-3-5-7-13/h11-14H,3-10H2,1-2H3,(H,18,21)(H,22,23)/t11-,12?,14-/m1/s1
InChIKeyQNPPSQIDGNEOOV-YXHCSQSYSA-N
MW324.42 g/mol
LogP1.64
Rot. Bonds5

About (3S,4S)-1-[3-(cyclohexanecarbonylamino)butanoyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(cyclohexanecarbonylamino)butanoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122112440) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is (3S,4S)-1-[3-(cyclohexanecarbonylamino)butanoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(cyclohexanecarbonylamino)butanoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122112440
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name(3S,4S)-1-[3-(cyclohexanecarbonylamino)butanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC(CC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1)NC(=O)C1CCCCC1
InChIInChI=1S/C17H28N2O4/c1-11-9-19(10-14(11)17(22)23)15(20)8-12(2)18-16(21)13-6-4-3-5-7-13/h11-14H,3-10H2,1-2H3,(H,18,21)(H,22,23)/t11-,12?,14-/m1/s1
InChIKeyQNPPSQIDGNEOOV-YXHCSQSYSA-N
XLogP1.64
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-1-[3-(cyclohexanecarbonylamino)butanoyl]-4-methylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(3-methylpiperazin-1-yl)-4-oxobutan-2-yl]cyclohexanecarboxamide
CID 119577168
(3R)-3-(cyclohexanecarbonylamino)butanoic acid
CID 51885508
N-[4-(4-aminopiperidin-1-yl)-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride
CID 119373643
N-[4-(1,4-diazepan-1-yl)-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride
CID 119415054
(2R)-1-[3-(cyclohexanecarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid
CID 119371105
N-[4-[4-(methylaminomethyl)piperidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride
CID 119543512
N-[4-[3-(methylaminomethyl)piperidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide;hydrochloride
CID 119395625
N-[4-[4-(1-aminoethyl)piperidin-1-yl]-4-oxobutan-2-yl]cyclopentanecarboxamide;hydrochloride
CID 119520379
N-[4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-oxobutan-2-yl]cyclohexanecarboxamide
CID 120744624
N-(2-aminoethyl)-1-[3-(cyclohexanecarbonylamino)butanoyl]piperidine-3-carboxamide
CID 119479921
N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutan-2-yl]cyclopentanecarboxamide;hydrochloride
CID 119437270
N-pentan-2-ylcyclohexanecarboxamide
CID 19916603

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(cyclohexanecarbonylamino)butanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(cyclohexanecarbonylamino)butanoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 122112440) is (3S,4S)-1-[3-(cyclohexanecarbonylamino)butanoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(cyclohexanecarbonylamino)butanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(cyclohexanecarbonylamino)butanoyl]-4-methylpyrrolidine-3-carboxylic acid is CC(CC(=O)N1C[C@@H](C)[C@H](C(=O)O)C1)NC(=O)C1CCCCC1.
What is the InChIKey of (3S,4S)-1-[3-(cyclohexanecarbonylamino)butanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is QNPPSQIDGNEOOV-YXHCSQSYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-11-9-19(10-14(11)17(22)23)15(20)8-12(2)18-16(21)13-6-4-3-5-7-13/h11-14H,3-10H2,1-2H3,(H,18,21)(H,22,23)/t11-,12?,14-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(cyclohexanecarbonylamino)butanoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(cyclohexanecarbonylamino)butanoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 324.42 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(cyclohexanecarbonylamino)butanoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122112440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).