(2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[(2-cyclopropylacetyl)amino]-4-oxobutanamide

C31H53N5O3 — CID 155622350

IUPAC(2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[(2-cyclopropylacetyl)amino]-4-oxobutanamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1C1CCCCC1)NC(=O)CC1CC1)C1NCC(CC2CCCCC2)N1
InChIInChI=1S/C31H53N5O3/c1-21(30-32-20-25(34-30)17-22-9-4-2-5-10-22)33-31(39)26(35-28(37)18-23-14-15-23)19-29(38)36-16-8-13-27(36)24-11-6-3-7-12-24/h21-27,30,32,34H,2-20H2,1H3,(H,33,39)(H,35,37)/t21-,25?,26-,27+,30?/m0/s1
InChIKeyGDXICPSOYAZGQV-ZOJFWEAMSA-N
MW543.80 g/mol
LogP3.60
Rot. Bonds11

About (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[(2-cyclopropylacetyl)amino]-4-oxobutanamide

(2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[(2-cyclopropylacetyl)amino]-4-oxobutanamide (PubChem CID 155622350) has the molecular formula C31H53N5O3 and a molecular weight of 543.80 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[(2-cyclopropylacetyl)amino]-4-oxobutanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[(2-cyclopropylacetyl)amino]-4-oxobutanamide
PubChem CID155622350
Molecular FormulaC31H53N5O3
Molecular Weight543.80 g/mol
Exact Mass543.41
IUPAC Name(2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[(2-cyclopropylacetyl)amino]-4-oxobutanamide
SMILESC[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1C1CCCCC1)NC(=O)CC1CC1)C1NCC(CC2CCCCC2)N1
InChIInChI=1S/C31H53N5O3/c1-21(30-32-20-25(34-30)17-22-9-4-2-5-10-22)33-31(39)26(35-28(37)18-23-14-15-23)19-29(38)36-16-8-13-27(36)24-11-6-3-7-12-24/h21-27,30,32,34H,2-20H2,1H3,(H,33,39)(H,35,37)/t21-,25?,26-,27+,30?/m0/s1
InChIKeyGDXICPSOYAZGQV-ZOJFWEAMSA-N
XLogP3.60
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.80
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[(2-cyclopropylacetyl)amino]-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[(2-cyclopropylacetyl)amino]-4-oxobutanamide?
The IUPAC name of (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[(2-cyclopropylacetyl)amino]-4-oxobutanamide (CID 155622350) is (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[(2-cyclopropylacetyl)amino]-4-oxobutanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[(2-cyclopropylacetyl)amino]-4-oxobutanamide?
The canonical SMILES for (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[(2-cyclopropylacetyl)amino]-4-oxobutanamide is C[C@H](NC(=O)[C@H](CC(=O)N1CCC[C@@H]1C1CCCCC1)NC(=O)CC1CC1)C1NCC(CC2CCCCC2)N1.
What is the InChIKey of (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[(2-cyclopropylacetyl)amino]-4-oxobutanamide?
The InChIKey is GDXICPSOYAZGQV-ZOJFWEAMSA-N. The full InChI is InChI=1S/C31H53N5O3/c1-21(30-32-20-25(34-30)17-22-9-4-2-5-10-22)33-31(39)26(35-28(37)18-23-14-15-23)19-29(38)36-16-8-13-27(36)24-11-6-3-7-12-24/h21-27,30,32,34H,2-20H2,1H3,(H,33,39)(H,35,37)/t21-,25?,26-,27+,30?/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[(2-cyclopropylacetyl)amino]-4-oxobutanamide?
(2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[(2-cyclopropylacetyl)amino]-4-oxobutanamide has a molecular weight of 543.80 g/mol, XLogP of 3.60, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-[4-(cyclohexylmethyl)imidazolidin-2-yl]ethyl]-4-[(2R)-2-cyclohexylpyrrolidin-1-yl]-2-[(2-cyclopropylacetyl)amino]-4-oxobutanamide is sourced from PubChem (CID 155622350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).