(2S)-2-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide

C27H36ClFN4O5 — CID 155489967

IUPAC(2S)-2-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccc(Cl)cc1F)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C27H36ClFN4O5/c1-15(2)11-22(26(37)31-20(14-34)12-18-9-10-30-25(18)36)32-27(38)24(16(3)4)33-23(35)8-6-17-5-7-19(28)13-21(17)29/h5-8,13-16,18,20,22,24H,9-12H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b8-6+/t18-,20-,22-,24-/m0/s1
InChIKeyBLKJSUVYKJMKNN-ZHRPPPACSA-N
MW551.06 g/mol
LogP2.37
Rot. Bonds13

About (2S)-2-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide

(2S)-2-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide (PubChem CID 155489967) has the molecular formula C27H36ClFN4O5 and a molecular weight of 551.06 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide
PubChem CID155489967
Molecular FormulaC27H36ClFN4O5
Molecular Weight551.06 g/mol
Exact Mass550.24
IUPAC Name(2S)-2-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccc(Cl)cc1F)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C27H36ClFN4O5/c1-15(2)11-22(26(37)31-20(14-34)12-18-9-10-30-25(18)36)32-27(38)24(16(3)4)33-23(35)8-6-17-5-7-19(28)13-21(17)29/h5-8,13-16,18,20,22,24H,9-12H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b8-6+/t18-,20-,22-,24-/m0/s1
InChIKeyBLKJSUVYKJMKNN-ZHRPPPACSA-N
XLogP2.37
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.06
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide with MolForge

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Related Compounds

3Clpro-1
CID 44578386
cinnamoyl(E)-Leu-Ala((S)-2-oxopyrrolidin-3-yl)-al
CID 146672919
cinnamoyl(E)-Nle-Ala((S)-2-oxopyrrolidin-3-yl)-al
CID 157049310
(2S)-2-[[(2S)-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
CID 162515898
4-chloro-N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]benzamide
CID 162515903
(2S)-2-[[(2S)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
CID 162515916
(2S)-2-[[(2S)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]pentanamide
CID 162515920
acs.jmedchem.1c00409_ST.226
CID 162533705
N-[2-(4-chlorophenyl)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-2-carboxamide
CID 3429042
N-[(2S)-3-(4-chlorophenyl)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxopropan-2-yl]decanamide
CID 122194566
(2R)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]-3-phenylpropanamide
CID 162651255
(E)-3-(4-chloro-2-fluorophenyl)-N-[(2R)-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]prop-2-enamide
CID 162661836

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide (CID 155489967) is (2S)-2-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)/C=C/c1ccc(Cl)cc1F)C(C)C)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide?
The InChIKey is BLKJSUVYKJMKNN-ZHRPPPACSA-N. The full InChI is InChI=1S/C27H36ClFN4O5/c1-15(2)11-22(26(37)31-20(14-34)12-18-9-10-30-25(18)36)32-27(38)24(16(3)4)33-23(35)8-6-17-5-7-19(28)13-21(17)29/h5-8,13-16,18,20,22,24H,9-12H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)(H,33,35)/b8-6+/t18-,20-,22-,24-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide?
(2S)-2-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide has a molecular weight of 551.06 g/mol, XLogP of 2.37, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoyl]amino]-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]pentanamide is sourced from PubChem (CID 155489967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).