(2S)-2-amino-N-[(3S)-3-(2-cyano-4-phenylphenyl)pyrrolidin-3-yl]propanamide;hydrochloride

C20H23ClN4O — CID 67060595

IUPAC(2S)-2-amino-N-[(3S)-3-(2-cyano-4-phenylphenyl)pyrrolidin-3-yl]propanamide;hydrochloride
SMILESC[C@H](N)C(=O)N[C@]1(c2ccc(-c3ccccc3)cc2C#N)CCNC1.Cl
InChIInChI=1S/C20H22N4O.ClH/c1-14(22)19(25)24-20(9-10-23-13-20)18-8-7-16(11-17(18)12-21)15-5-3-2-4-6-15;/h2-8,11,14,23H,9-10,13,22H2,1H3,(H,24,25);1H/t14-,20+;/m0./s1
InChIKeyNJJRVYNDAVATSX-OWKALNPCSA-N
MW370.88 g/mol
LogP2.30
Rot. Bonds4

About (2S)-2-amino-N-[(3S)-3-(2-cyano-4-phenylphenyl)pyrrolidin-3-yl]propanamide;hydrochloride

(2S)-2-amino-N-[(3S)-3-(2-cyano-4-phenylphenyl)pyrrolidin-3-yl]propanamide;hydrochloride (PubChem CID 67060595) has the molecular formula C20H23ClN4O and a molecular weight of 370.88 g/mol. Its IUPAC name is (2S)-2-amino-N-[(3S)-3-(2-cyano-4-phenylphenyl)pyrrolidin-3-yl]propanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(3S)-3-(2-cyano-4-phenylphenyl)pyrrolidin-3-yl]propanamide;hydrochloride
PubChem CID67060595
Molecular FormulaC20H23ClN4O
Molecular Weight370.88 g/mol
Exact Mass370.16
IUPAC Name(2S)-2-amino-N-[(3S)-3-(2-cyano-4-phenylphenyl)pyrrolidin-3-yl]propanamide;hydrochloride
SMILESC[C@H](N)C(=O)N[C@]1(c2ccc(-c3ccccc3)cc2C#N)CCNC1.Cl
InChIInChI=1S/C20H22N4O.ClH/c1-14(22)19(25)24-20(9-10-23-13-20)18-8-7-16(11-17(18)12-21)15-5-3-2-4-6-15;/h2-8,11,14,23H,9-10,13,22H2,1H3,(H,24,25);1H/t14-,20+;/m0./s1
InChIKeyNJJRVYNDAVATSX-OWKALNPCSA-N
XLogP2.30
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(3S)-3-(2-cyano-4-phenylphenyl)pyrrolidin-3-yl]propanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[(3S)-3-(2-cyano-4-phenylphenyl)pyrrolidin-3-yl]propanamide;hydrochloride (CID 67060595) is (2S)-2-amino-N-[(3S)-3-(2-cyano-4-phenylphenyl)pyrrolidin-3-yl]propanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(3S)-3-(2-cyano-4-phenylphenyl)pyrrolidin-3-yl]propanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(3S)-3-(2-cyano-4-phenylphenyl)pyrrolidin-3-yl]propanamide;hydrochloride is C[C@H](N)C(=O)N[C@]1(c2ccc(-c3ccccc3)cc2C#N)CCNC1.Cl.
What is the InChIKey of (2S)-2-amino-N-[(3S)-3-(2-cyano-4-phenylphenyl)pyrrolidin-3-yl]propanamide;hydrochloride?
The InChIKey is NJJRVYNDAVATSX-OWKALNPCSA-N. The full InChI is InChI=1S/C20H22N4O.ClH/c1-14(22)19(25)24-20(9-10-23-13-20)18-8-7-16(11-17(18)12-21)15-5-3-2-4-6-15;/h2-8,11,14,23H,9-10,13,22H2,1H3,(H,24,25);1H/t14-,20+;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(3S)-3-(2-cyano-4-phenylphenyl)pyrrolidin-3-yl]propanamide;hydrochloride?
(2S)-2-amino-N-[(3S)-3-(2-cyano-4-phenylphenyl)pyrrolidin-3-yl]propanamide;hydrochloride has a molecular weight of 370.88 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(3S)-3-(2-cyano-4-phenylphenyl)pyrrolidin-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 67060595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).