N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide

C21H27ClN4O2 — CID 44565539

IUPACN-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide
SMILESCC(C)(CC(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C21H27ClN4O2/c1-21(2,24-13-20(28)26-8-4-7-16(26)12-23)11-19(27)25-18-10-17(18)14-5-3-6-15(22)9-14/h3,5-6,9,16-18,24H,4,7-8,10-11,13H2,1-2H3,(H,25,27)/t16-,17-,18+/m0/s1
InChIKeyLJVFBQDICZWIMG-OKZBNKHCSA-N
MW402.93 g/mol
LogP2.58
Rot. Bonds7

About N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide

N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide (PubChem CID 44565539) has the molecular formula C21H27ClN4O2 and a molecular weight of 402.93 g/mol. Its IUPAC name is N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide
PubChem CID44565539
Molecular FormulaC21H27ClN4O2
Molecular Weight402.93 g/mol
Exact Mass402.18
IUPAC NameN-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide
SMILESCC(C)(CC(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1)NCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C21H27ClN4O2/c1-21(2,24-13-20(28)26-8-4-7-16(26)12-23)11-19(27)25-18-10-17(18)14-5-3-6-15(22)9-14/h3,5-6,9,16-18,24H,4,7-8,10-11,13H2,1-2H3,(H,25,27)/t16-,17-,18+/m0/s1
InChIKeyLJVFBQDICZWIMG-OKZBNKHCSA-N
XLogP2.58
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide?
The IUPAC name of N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide (CID 44565539) is N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide.
What is the SMILES notation for N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide?
The canonical SMILES for N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide is CC(C)(CC(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1)NCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide?
The InChIKey is LJVFBQDICZWIMG-OKZBNKHCSA-N. The full InChI is InChI=1S/C21H27ClN4O2/c1-21(2,24-13-20(28)26-8-4-7-16(26)12-23)11-19(27)25-18-10-17(18)14-5-3-6-15(22)9-14/h3,5-6,9,16-18,24H,4,7-8,10-11,13H2,1-2H3,(H,25,27)/t16-,17-,18+/m0/s1.
What are the key properties of N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide?
N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide has a molecular weight of 402.93 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylbutanamide is sourced from PubChem (CID 44565539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).