(2S)-2-[(2-cyclopropylacetyl)amino]-N-[(4S)-1-methyl-2-oxoazepan-4-yl]-2-phenylacetamide

C20H27N3O3 — CID 10215554

IUPAC(2S)-2-[(2-cyclopropylacetyl)amino]-N-[(4S)-1-methyl-2-oxoazepan-4-yl]-2-phenylacetamide
SMILESCN1CCC[C@H](NC(=O)[C@@H](NC(=O)CC2CC2)c2ccccc2)CC1=O
InChIInChI=1S/C20H27N3O3/c1-23-11-5-8-16(13-18(23)25)21-20(26)19(15-6-3-2-4-7-15)22-17(24)12-14-9-10-14/h2-4,6-7,14,16,19H,5,8-13H2,1H3,(H,21,26)(H,22,24)/t16-,19-/m0/s1
InChIKeyWZXUSKJEUXYHEY-LPHOPBHVSA-N
MW357.45 g/mol
LogP1.77
Rot. Bonds6

About (2S)-2-[(2-cyclopropylacetyl)amino]-N-[(4S)-1-methyl-2-oxoazepan-4-yl]-2-phenylacetamide

(2S)-2-[(2-cyclopropylacetyl)amino]-N-[(4S)-1-methyl-2-oxoazepan-4-yl]-2-phenylacetamide (PubChem CID 10215554) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (2S)-2-[(2-cyclopropylacetyl)amino]-N-[(4S)-1-methyl-2-oxoazepan-4-yl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[(2-cyclopropylacetyl)amino]-N-[(4S)-1-methyl-2-oxoazepan-4-yl]-2-phenylacetamide
PubChem CID10215554
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(2S)-2-[(2-cyclopropylacetyl)amino]-N-[(4S)-1-methyl-2-oxoazepan-4-yl]-2-phenylacetamide
SMILESCN1CCC[C@H](NC(=O)[C@@H](NC(=O)CC2CC2)c2ccccc2)CC1=O
InChIInChI=1S/C20H27N3O3/c1-23-11-5-8-16(13-18(23)25)21-20(26)19(15-6-3-2-4-7-15)22-17(24)12-14-9-10-14/h2-4,6-7,14,16,19H,5,8-13H2,1H3,(H,21,26)(H,22,24)/t16-,19-/m0/s1
InChIKeyWZXUSKJEUXYHEY-LPHOPBHVSA-N
XLogP1.77
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopropylacetyl)amino]-2-phenylacetyl]amino]-2-phenylacetate
CID 140999655
2-[(2-cycloheptylacetyl)amino]-2-phenylacetic acid
CID 115909766
tert-butyl (2S)-2-[[(2S)-2-[(2-cyclopentylacetyl)amino]propanoyl]amino]-2-phenylacetate
CID 142643331
methyl 2-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-2-phenylacetate
CID 6737217
trans-(1S,2S)-N-(1-methyl-2-oxopiperidin-4-yl)-2-phenylcyclopropane-1-carboxamide
CID 136582734
(2S)-2-[[2-(azetidin-3-yl)acetyl]amino]-2-phenylacetic acid
CID 104898572
(2S)-2-phenyl-2-[(2-pyrrolidin-3-ylacetyl)amino]acetic acid
CID 104898505
N-[(1R)-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide
CID 134270184
2-(1-cyclopropylpiperidin-4-yl)-N-(1-phenylethyl)acetamide
CID 110754745
N-[2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]-2-oxo-1-phenylethyl]-3-methylbutanamide
CID 86883811
2-(cyclohexylcarbamoylamino)-N-methyl-2-phenylacetamide
CID 47075852
2-[3-(3-methylpiperidin-1-yl)propanoylamino]-2-phenylacetic acid
CID 53215856

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-cyclopropylacetyl)amino]-N-[(4S)-1-methyl-2-oxoazepan-4-yl]-2-phenylacetamide?
The IUPAC name of (2S)-2-[(2-cyclopropylacetyl)amino]-N-[(4S)-1-methyl-2-oxoazepan-4-yl]-2-phenylacetamide (CID 10215554) is (2S)-2-[(2-cyclopropylacetyl)amino]-N-[(4S)-1-methyl-2-oxoazepan-4-yl]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[(2-cyclopropylacetyl)amino]-N-[(4S)-1-methyl-2-oxoazepan-4-yl]-2-phenylacetamide?
The canonical SMILES for (2S)-2-[(2-cyclopropylacetyl)amino]-N-[(4S)-1-methyl-2-oxoazepan-4-yl]-2-phenylacetamide is CN1CCC[C@H](NC(=O)[C@@H](NC(=O)CC2CC2)c2ccccc2)CC1=O.
What is the InChIKey of (2S)-2-[(2-cyclopropylacetyl)amino]-N-[(4S)-1-methyl-2-oxoazepan-4-yl]-2-phenylacetamide?
The InChIKey is WZXUSKJEUXYHEY-LPHOPBHVSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-23-11-5-8-16(13-18(23)25)21-20(26)19(15-6-3-2-4-7-15)22-17(24)12-14-9-10-14/h2-4,6-7,14,16,19H,5,8-13H2,1H3,(H,21,26)(H,22,24)/t16-,19-/m0/s1.
What are the key properties of (2S)-2-[(2-cyclopropylacetyl)amino]-N-[(4S)-1-methyl-2-oxoazepan-4-yl]-2-phenylacetamide?
(2S)-2-[(2-cyclopropylacetyl)amino]-N-[(4S)-1-methyl-2-oxoazepan-4-yl]-2-phenylacetamide has a molecular weight of 357.45 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-cyclopropylacetyl)amino]-N-[(4S)-1-methyl-2-oxoazepan-4-yl]-2-phenylacetamide is sourced from PubChem (CID 10215554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).