(2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide

C23H28Cl2N4O3 — CID 174217154

IUPAC(2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide
SMILESCC(C)(C)C[C@H](NC(=O)/C=C/c1ccc(Cl)cc1Cl)C(=O)NC(C#N)CC1CCNC1=O
InChIInChI=1S/C23H28Cl2N4O3/c1-23(2,3)12-19(22(32)28-17(13-26)10-15-8-9-27-21(15)31)29-20(30)7-5-14-4-6-16(24)11-18(14)25/h4-7,11,15,17,19H,8-10,12H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/b7-5+/t15?,17?,19-/m0/s1
InChIKeyDJLAMCWZFGZQAQ-MUWKYPSGSA-N
MW479.41 g/mol
LogP3.46
Rot. Bonds8

About (2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide

(2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide (PubChem CID 174217154) has the molecular formula C23H28Cl2N4O3 and a molecular weight of 479.41 g/mol. Its IUPAC name is (2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide
PubChem CID174217154
Molecular FormulaC23H28Cl2N4O3
Molecular Weight479.41 g/mol
Exact Mass478.15
IUPAC Name(2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide
SMILESCC(C)(C)C[C@H](NC(=O)/C=C/c1ccc(Cl)cc1Cl)C(=O)NC(C#N)CC1CCNC1=O
InChIInChI=1S/C23H28Cl2N4O3/c1-23(2,3)12-19(22(32)28-17(13-26)10-15-8-9-27-21(15)31)29-20(30)7-5-14-4-6-16(24)11-18(14)25/h4-7,11,15,17,19H,8-10,12H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/b7-5+/t15?,17?,19-/m0/s1
InChIKeyDJLAMCWZFGZQAQ-MUWKYPSGSA-N
XLogP3.46
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide
CID 164532035
2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3-cyclopropylpropanamide
CID 166840663
6-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-benzimidazole-2-carboxamide
CID 163283319
(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-4,4-dimethylpentanamide
CID 164532065
6-chloro-N-[1-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 166749612
(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-4,4-dimethylpentanamide
CID 174217106
6,7-dichloro-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 163627553
7-chloro-N-[(2S)-1-[[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
CID 166611602
(2R)-2-[2-(6-chloro-1H-indol-2-yl)-2-oxoethyl]-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethylpentanamide
CID 163870441
7-chloro-N-[1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-5-methoxy-1H-indole-2-carboxamide
CID 170026515
5-(3-chlorophenyl)-N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-1H-imidazole-2-carboxamide
CID 163283317
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexanecarboxamide
CID 162396392

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide?
The IUPAC name of (2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide (CID 174217154) is (2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide.
What is the SMILES notation for (2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide?
The canonical SMILES for (2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide is CC(C)(C)C[C@H](NC(=O)/C=C/c1ccc(Cl)cc1Cl)C(=O)NC(C#N)CC1CCNC1=O.
What is the InChIKey of (2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide?
The InChIKey is DJLAMCWZFGZQAQ-MUWKYPSGSA-N. The full InChI is InChI=1S/C23H28Cl2N4O3/c1-23(2,3)12-19(22(32)28-17(13-26)10-15-8-9-27-21(15)31)29-20(30)7-5-14-4-6-16(24)11-18(14)25/h4-7,11,15,17,19H,8-10,12H2,1-3H3,(H,27,31)(H,28,32)(H,29,30)/b7-5+/t15?,17?,19-/m0/s1.
What are the key properties of (2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide?
(2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide has a molecular weight of 479.41 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide is sourced from PubChem (CID 174217154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).