(2S)-2-amino-N-[(1S)-1-cyano-2,2-diphenylethyl]-3-thiophen-2-ylpropanamide

C22H21N3OS — CID 46883425

IUPAC(2S)-2-amino-N-[(1S)-1-cyano-2,2-diphenylethyl]-3-thiophen-2-ylpropanamide
SMILESN#C[C@@H](NC(=O)[C@@H](N)Cc1cccs1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21N3OS/c23-15-20(25-22(26)19(24)14-18-12-7-13-27-18)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-13,19-21H,14,24H2,(H,25,26)/t19-,20+/m0/s1
InChIKeyYQHOGHSPZHZAFC-VQTJNVASSA-N
MW375.50 g/mol
LogP3.46
Rot. Bonds7

About (2S)-2-amino-N-[(1S)-1-cyano-2,2-diphenylethyl]-3-thiophen-2-ylpropanamide

(2S)-2-amino-N-[(1S)-1-cyano-2,2-diphenylethyl]-3-thiophen-2-ylpropanamide (PubChem CID 46883425) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1S)-1-cyano-2,2-diphenylethyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1S)-1-cyano-2,2-diphenylethyl]-3-thiophen-2-ylpropanamide
PubChem CID46883425
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC Name(2S)-2-amino-N-[(1S)-1-cyano-2,2-diphenylethyl]-3-thiophen-2-ylpropanamide
SMILESN#C[C@@H](NC(=O)[C@@H](N)Cc1cccs1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21N3OS/c23-15-20(25-22(26)19(24)14-18-12-7-13-27-18)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-13,19-21H,14,24H2,(H,25,26)/t19-,20+/m0/s1
InChIKeyYQHOGHSPZHZAFC-VQTJNVASSA-N
XLogP3.46
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Batimastat
CID 5362422
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(thiophen-3-yl)phenyl]ethyl]amino}pentanamide
CID 10150891
Batimastat (BB-94)
CID 2299
(S)-2-amino-N-((S)-1-cyano-2-(5-phenylthiophen-2-yl)ethyl)-3-(thiophen-2-yl)propanamide
CID 46883464
Proline scaffold, 28
CID 42618125
(S)-2-amino-N-((S)-1-cyano-2-phenylethyl)-3-(thiophen-2-yl)propanamide
CID 46883427
(S)-2-amino-N-((S)-1-cyano-2-(naphthalen-2-yl)ethyl)-3-(thiophen-2-yl)propanamide
CID 46883429
N-(4-phenylbutan-2-yl)-2-(thiophen-2-yl)acetamide
CID 2914787
cis-(S)-2-amino-N-((1S,2S)-1-cyano-2-phenylcyclopropyl)-3-(thiophen-2-yl)propanamide
CID 46883470
(2S,4S)-1-[(2S)-2-amino-3-(1-benzothiophen-3-yl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile
CID 10269517
(E)-4-({(R)-2-biphenyl-4-yl-1-[methyl-(2-thiophen-2-yl-ethyl)-carbamoyl]-ethyl}-methyl-carbamoyl)-1,1-dimethyl-but-3-enyl-ammonium
CID 10791616
3-phenyl-N-(2-thiophen-2-ylethyl)propanamide
CID 1508403

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1S)-1-cyano-2,2-diphenylethyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of (2S)-2-amino-N-[(1S)-1-cyano-2,2-diphenylethyl]-3-thiophen-2-ylpropanamide (CID 46883425) is (2S)-2-amino-N-[(1S)-1-cyano-2,2-diphenylethyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1S)-1-cyano-2,2-diphenylethyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for (2S)-2-amino-N-[(1S)-1-cyano-2,2-diphenylethyl]-3-thiophen-2-ylpropanamide is N#C[C@@H](NC(=O)[C@@H](N)Cc1cccs1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[(1S)-1-cyano-2,2-diphenylethyl]-3-thiophen-2-ylpropanamide?
The InChIKey is YQHOGHSPZHZAFC-VQTJNVASSA-N. The full InChI is InChI=1S/C22H21N3OS/c23-15-20(25-22(26)19(24)14-18-12-7-13-27-18)21(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-13,19-21H,14,24H2,(H,25,26)/t19-,20+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1S)-1-cyano-2,2-diphenylethyl]-3-thiophen-2-ylpropanamide?
(2S)-2-amino-N-[(1S)-1-cyano-2,2-diphenylethyl]-3-thiophen-2-ylpropanamide has a molecular weight of 375.50 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1S)-1-cyano-2,2-diphenylethyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 46883425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).