(2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-(2-oxopiperazin-1-yl)acetyl]amino]-3-phenylpropanamide

C22H25ClN4O3 — CID 158362232

IUPAC(2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-(2-oxopiperazin-1-yl)acetyl]amino]-3-phenylpropanamide
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCNCC1=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN4O3/c1-26(18-9-7-17(23)8-10-18)22(30)19(13-16-5-3-2-4-6-16)25-20(28)15-27-12-11-24-14-21(27)29/h2-10,19,24H,11-15H2,1H3,(H,25,28)/t19-/m0/s1
InChIKeyAYQYWHZBJUHIKK-IBGZPJMESA-N
MW428.92 g/mol
LogP1.46
Rot. Bonds7

About (2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-(2-oxopiperazin-1-yl)acetyl]amino]-3-phenylpropanamide

(2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-(2-oxopiperazin-1-yl)acetyl]amino]-3-phenylpropanamide (PubChem CID 158362232) has the molecular formula C22H25ClN4O3 and a molecular weight of 428.92 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-(2-oxopiperazin-1-yl)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-(2-oxopiperazin-1-yl)acetyl]amino]-3-phenylpropanamide
PubChem CID158362232
Molecular FormulaC22H25ClN4O3
Molecular Weight428.92 g/mol
Exact Mass428.16
IUPAC Name(2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-(2-oxopiperazin-1-yl)acetyl]amino]-3-phenylpropanamide
SMILESCN(C(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCNCC1=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H25ClN4O3/c1-26(18-9-7-17(23)8-10-18)22(30)19(13-16-5-3-2-4-6-16)25-20(28)15-27-12-11-24-14-21(27)29/h2-10,19,24H,11-15H2,1H3,(H,25,28)/t19-/m0/s1
InChIKeyAYQYWHZBJUHIKK-IBGZPJMESA-N
XLogP1.46
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-(2-oxopiperazin-1-yl)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-(2-oxopiperazin-1-yl)acetyl]amino]-3-phenylpropanamide (CID 158362232) is (2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-(2-oxopiperazin-1-yl)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-(2-oxopiperazin-1-yl)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-(2-oxopiperazin-1-yl)acetyl]amino]-3-phenylpropanamide is CN(C(=O)[C@H](Cc1ccccc1)NC(=O)CN1CCNCC1=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-(2-oxopiperazin-1-yl)acetyl]amino]-3-phenylpropanamide?
The InChIKey is AYQYWHZBJUHIKK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25ClN4O3/c1-26(18-9-7-17(23)8-10-18)22(30)19(13-16-5-3-2-4-6-16)25-20(28)15-27-12-11-24-14-21(27)29/h2-10,19,24H,11-15H2,1H3,(H,25,28)/t19-/m0/s1.
What are the key properties of (2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-(2-oxopiperazin-1-yl)acetyl]amino]-3-phenylpropanamide?
(2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-(2-oxopiperazin-1-yl)acetyl]amino]-3-phenylpropanamide has a molecular weight of 428.92 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chlorophenyl)-N-methyl-2-[[2-(2-oxopiperazin-1-yl)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 158362232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).