(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide

C21H21ClN4O3 — CID 118711630

IUPAC(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide
SMILESN#CCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C21H21ClN4O3/c22-17-8-4-7-16(11-17)13-19(27)26-18(12-15-5-2-1-3-6-15)21(29)25-14-20(28)24-10-9-23/h1-8,11,18H,10,12-14H2,(H,24,28)(H,25,29)(H,26,27)/t18-/m0/s1
InChIKeyVEJLVHSRJODKDC-SFHVURJKSA-N
MW412.88 g/mol
LogP1.37
Rot. Bonds9

About (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide

(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide (PubChem CID 118711630) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide
PubChem CID118711630
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide
SMILESN#CCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C21H21ClN4O3/c22-17-8-4-7-16(11-17)13-19(27)26-18(12-15-5-2-1-3-6-15)21(29)25-14-20(28)24-10-9-23/h1-8,11,18H,10,12-14H2,(H,24,28)(H,25,29)(H,26,27)/t18-/m0/s1
InChIKeyVEJLVHSRJODKDC-SFHVURJKSA-N
XLogP1.37
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide (CID 118711630) is (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide is N#CCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1cccc(Cl)c1.
What is the InChIKey of (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide?
The InChIKey is VEJLVHSRJODKDC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c22-17-8-4-7-16(11-17)13-19(27)26-18(12-15-5-2-1-3-6-15)21(29)25-14-20(28)24-10-9-23/h1-8,11,18H,10,12-14H2,(H,24,28)(H,25,29)(H,26,27)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide?
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 412.88 g/mol, XLogP of 1.37, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-chlorophenyl)acetyl]amino]-N-[2-(cyanomethylamino)-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 118711630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).