(2S)-2-amino-N-[(3S)-1-(2-cyano-5-phenylphenyl)pyrrolidin-3-yl]propanamide

C20H22N4O — CID 50995001

IUPAC(2S)-2-amino-N-[(3S)-1-(2-cyano-5-phenylphenyl)pyrrolidin-3-yl]propanamide
SMILESC[C@H](N)C(=O)N[C@H]1CCN(c2cc(-c3ccccc3)ccc2C#N)C1
InChIInChI=1S/C20H22N4O/c1-14(22)20(25)23-18-9-10-24(13-18)19-11-16(7-8-17(19)12-21)15-5-3-2-4-6-15/h2-8,11,14,18H,9-10,13,22H2,1H3,(H,23,25)/t14-,18-/m0/s1
InChIKeyPMVFWMAIMIKIAG-KSSFIOAISA-N
MW334.42 g/mol
LogP2.27
Rot. Bonds4

About (2S)-2-amino-N-[(3S)-1-(2-cyano-5-phenylphenyl)pyrrolidin-3-yl]propanamide

(2S)-2-amino-N-[(3S)-1-(2-cyano-5-phenylphenyl)pyrrolidin-3-yl]propanamide (PubChem CID 50995001) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-1-(2-cyano-5-phenylphenyl)pyrrolidin-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S)-1-(2-cyano-5-phenylphenyl)pyrrolidin-3-yl]propanamide
PubChem CID50995001
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name(2S)-2-amino-N-[(3S)-1-(2-cyano-5-phenylphenyl)pyrrolidin-3-yl]propanamide
SMILESC[C@H](N)C(=O)N[C@H]1CCN(c2cc(-c3ccccc3)ccc2C#N)C1
InChIInChI=1S/C20H22N4O/c1-14(22)20(25)23-18-9-10-24(13-18)19-11-16(7-8-17(19)12-21)15-5-3-2-4-6-15/h2-8,11,14,18H,9-10,13,22H2,1H3,(H,23,25)/t14-,18-/m0/s1
InChIKeyPMVFWMAIMIKIAG-KSSFIOAISA-N
XLogP2.27
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,1'-Biphenyl)-2-yl-N-((4-cyanophenyl)methyl)-1-piperazinehexanamide
CID 25107716
2-(3-cyanophenylamino)-N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methylacetamide
CID 11428892
2-(2-cyanophenylamino)-N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methylacetamide
CID 11485758
2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 2462073
N-(2-cyanophenyl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 2507537
(2S,4S)-1-(2-(1-(4-cyanophenyl)piperidin-4-ylamino)acetyl)-4-fluoropyrrolidine-2-carbonitrile
CID 10111068
4-Methyl-2-(4''''-piperazin-1-yl-biphenyl-3-ylamino)-pentanoic acid cyanomethyl-amide
CID 10179450
(S)-4-Methyl-2-(4''''-piperazin-1-yl-biphenyl-2-ylamino)-pentanoic acid cyanomethyl-amide
CID 10179451
2-[4-(2-cyanophenyl)piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 11724450
3-((1-[(4-([(3S)-3-Methyl-1-piperazinyl]methyl)phenyl)acetyl]-4-piperidinyl)amino)benzonitrile
CID 15984939
1-[3-(Methylamino)propyl]-2-oxo-4-phenylquinoline-3-carbonitrile
CID 23332845
4-cyano-N-[2-methyl-4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]benzamide
CID 67401874

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S)-1-(2-cyano-5-phenylphenyl)pyrrolidin-3-yl]propanamide?
The IUPAC name of (2S)-2-amino-N-[(3S)-1-(2-cyano-5-phenylphenyl)pyrrolidin-3-yl]propanamide (CID 50995001) is (2S)-2-amino-N-[(3S)-1-(2-cyano-5-phenylphenyl)pyrrolidin-3-yl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[(3S)-1-(2-cyano-5-phenylphenyl)pyrrolidin-3-yl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[(3S)-1-(2-cyano-5-phenylphenyl)pyrrolidin-3-yl]propanamide is C[C@H](N)C(=O)N[C@H]1CCN(c2cc(-c3ccccc3)ccc2C#N)C1.
What is the InChIKey of (2S)-2-amino-N-[(3S)-1-(2-cyano-5-phenylphenyl)pyrrolidin-3-yl]propanamide?
The InChIKey is PMVFWMAIMIKIAG-KSSFIOAISA-N. The full InChI is InChI=1S/C20H22N4O/c1-14(22)20(25)23-18-9-10-24(13-18)19-11-16(7-8-17(19)12-21)15-5-3-2-4-6-15/h2-8,11,14,18H,9-10,13,22H2,1H3,(H,23,25)/t14-,18-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(3S)-1-(2-cyano-5-phenylphenyl)pyrrolidin-3-yl]propanamide?
(2S)-2-amino-N-[(3S)-1-(2-cyano-5-phenylphenyl)pyrrolidin-3-yl]propanamide has a molecular weight of 334.42 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S)-1-(2-cyano-5-phenylphenyl)pyrrolidin-3-yl]propanamide is sourced from PubChem (CID 50995001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).