(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclopropylpropanamide

C23H26ClFN4O4 — CID 174217068

IUPAC(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclopropylpropanamide
SMILESN#CC(O)C(CC1CCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C23H26ClFN4O4/c24-16-5-3-14(17(25)11-16)4-6-21(31)28-19(9-13-1-2-13)23(33)29-18(20(30)12-26)10-15-7-8-27-22(15)32/h3-6,11,13,15,18-20,30H,1-2,7-10H2,(H,27,32)(H,28,31)(H,29,33)/b6-4+/t15?,18?,19-,20?/m0/s1
InChIKeyGGSPLSNCJSQCJB-OPJRJXFUSA-N
MW476.94 g/mol
LogP1.67
Rot. Bonds10

About (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclopropylpropanamide

(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclopropylpropanamide (PubChem CID 174217068) has the molecular formula C23H26ClFN4O4 and a molecular weight of 476.94 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclopropylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclopropylpropanamide
PubChem CID174217068
Molecular FormulaC23H26ClFN4O4
Molecular Weight476.94 g/mol
Exact Mass476.16
IUPAC Name(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclopropylpropanamide
SMILESN#CC(O)C(CC1CCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C23H26ClFN4O4/c24-16-5-3-14(17(25)11-16)4-6-21(31)28-19(9-13-1-2-13)23(33)29-18(20(30)12-26)10-15-7-8-27-22(15)32/h3-6,11,13,15,18-20,30H,1-2,7-10H2,(H,27,32)(H,28,31)(H,29,33)/b6-4+/t15?,18?,19-,20?/m0/s1
InChIKeyGGSPLSNCJSQCJB-OPJRJXFUSA-N
XLogP1.67
TPSA131.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.94
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3-cyclopropylpropanamide
CID 166840663
1-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-4-phenylpyrrolidine-2-carboxamide
CID 162479365
(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
3-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-4-cyclopropyl-2-oxobutanamide
CID 164532131
2-[3-(4-chloro-2-fluorophenyl)prop-2-enoylamino]-N-[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-phenylpropanamide
CID 75049992
(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
(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
(E,2R)-6-(4-chloro-2-fluorophenyl)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-(2-methylpropyl)-4-oxohex-5-enamide
CID 157157263
(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
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 162685339
4-[[2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-cyclopropylpropanoyl]amino]-N-ethyl-5-hydroxypentanamide
CID 164532124
(2S)-3-cyclopropyl-N-[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 171049079

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclopropylpropanamide?
The IUPAC name of (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclopropylpropanamide (CID 174217068) is (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclopropylpropanamide.
What is the SMILES notation for (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclopropylpropanamide?
The canonical SMILES for (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclopropylpropanamide is N#CC(O)C(CC1CCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)/C=C/c1ccc(Cl)cc1F.
What is the InChIKey of (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclopropylpropanamide?
The InChIKey is GGSPLSNCJSQCJB-OPJRJXFUSA-N. The full InChI is InChI=1S/C23H26ClFN4O4/c24-16-5-3-14(17(25)11-16)4-6-21(31)28-19(9-13-1-2-13)23(33)29-18(20(30)12-26)10-15-7-8-27-22(15)32/h3-6,11,13,15,18-20,30H,1-2,7-10H2,(H,27,32)(H,28,31)(H,29,33)/b6-4+/t15?,18?,19-,20?/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclopropylpropanamide?
(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclopropylpropanamide has a molecular weight of 476.94 g/mol, XLogP of 1.67, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[1-cyano-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-cyclopropylpropanamide is sourced from PubChem (CID 174217068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).