(3R,4R)-1-[2-[(2-cyclohexylacetyl)amino]propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

C19H30N2O4 — CID 120978984

IUPAC(3R,4R)-1-[2-[(2-cyclohexylacetyl)amino]propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)CC1CCCCC1)C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C19H30N2O4/c1-12(20-17(22)9-13-5-3-2-4-6-13)18(23)21-10-15(14-7-8-14)16(11-21)19(24)25/h12-16H,2-11H2,1H3,(H,20,22)(H,24,25)/t12?,15-,16+/m1/s1
InChIKeyCZGQGFJRSPEOPW-AGIABQAESA-N
MW350.46 g/mol
LogP2.03
Rot. Bonds6

About (3R,4R)-1-[2-[(2-cyclohexylacetyl)amino]propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

(3R,4R)-1-[2-[(2-cyclohexylacetyl)amino]propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 120978984) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is (3R,4R)-1-[2-[(2-cyclohexylacetyl)amino]propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[2-[(2-cyclohexylacetyl)amino]propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID120978984
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Name(3R,4R)-1-[2-[(2-cyclohexylacetyl)amino]propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)CC1CCCCC1)C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C19H30N2O4/c1-12(20-17(22)9-13-5-3-2-4-6-13)18(23)21-10-15(14-7-8-14)16(11-21)19(24)25/h12-16H,2-11H2,1H3,(H,20,22)(H,24,25)/t12?,15-,16+/m1/s1
InChIKeyCZGQGFJRSPEOPW-AGIABQAESA-N
XLogP2.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-cyclopropyl-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 120980132
(2S)-2-[(2-cyclohexylacetyl)amino]propanoic acid
CID 51604978
1-[2-[(2-cyclohexylacetyl)amino]propanoyl]piperidine-2-carboxylic acid
CID 119175764
2-cyclopentyl-N-[(2R)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]acetamide
CID 95153781
2-cyclohexyl-N-[1-[4-(ethylaminomethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide;hydrochloride
CID 119647793
N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-2-cyclohexylacetamide;hydrochloride
CID 120748959
2-cyclohexyl-N-[1-(1,4-diazepan-1-yl)-1-oxopropan-2-yl]acetamide;hydrochloride
CID 119418106
(3R,4R)-4-cyclopropyl-1-[2-(thiophene-2-carbonylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 120979034
2-cyclohexyl-N-[(2S)-1-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 164631551
2-cyclohexyl-N-[1-(2-methylpiperazin-1-yl)-1-oxopropan-2-yl]acetamide;hydrochloride
CID 119473107
(2S)-2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-methylbutanoic acid
CID 119359472
(3R,4R)-4-cyclopropyl-1-(2-ethylsulfanyl-3-methylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120978673

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-[(2-cyclohexylacetyl)amino]propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[2-[(2-cyclohexylacetyl)amino]propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 120978984) is (3R,4R)-1-[2-[(2-cyclohexylacetyl)amino]propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[2-[(2-cyclohexylacetyl)amino]propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[2-[(2-cyclohexylacetyl)amino]propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is CC(NC(=O)CC1CCCCC1)C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1.
What is the InChIKey of (3R,4R)-1-[2-[(2-cyclohexylacetyl)amino]propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is CZGQGFJRSPEOPW-AGIABQAESA-N. The full InChI is InChI=1S/C19H30N2O4/c1-12(20-17(22)9-13-5-3-2-4-6-13)18(23)21-10-15(14-7-8-14)16(11-21)19(24)25/h12-16H,2-11H2,1H3,(H,20,22)(H,24,25)/t12?,15-,16+/m1/s1.
What are the key properties of (3R,4R)-1-[2-[(2-cyclohexylacetyl)amino]propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-[2-[(2-cyclohexylacetyl)amino]propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 350.46 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-[(2-cyclohexylacetyl)amino]propanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).