(2S)-N-[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide

C24H30ClFN4O5 — CID 165112136

IUPAC(2S)-N-[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide
SMILESCC(C)(C)C[C@H](NC(=O)/C=C/c1ccc(Cl)cc1F)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(N)=O
InChIInChI=1S/C24H30ClFN4O5/c1-24(2,3)12-18(29-19(31)7-5-13-4-6-15(25)11-16(13)26)23(35)30-17(20(32)21(27)33)10-14-8-9-28-22(14)34/h4-7,11,14,17-18H,8-10,12H2,1-3H3,(H2,27,33)(H,28,34)(H,29,31)(H,30,35)/b7-5+/t14-,17?,18-/m0/s1
InChIKeyOHGPAMPADGTXJC-VTOZSFAISA-N
MW508.98 g/mol
LogP1.48
Rot. Bonds10

About (2S)-N-[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide

(2S)-N-[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide (PubChem CID 165112136) has the molecular formula C24H30ClFN4O5 and a molecular weight of 508.98 g/mol. Its IUPAC name is (2S)-N-[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-N-[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide
PubChem CID165112136
Molecular FormulaC24H30ClFN4O5
Molecular Weight508.98 g/mol
Exact Mass508.19
IUPAC Name(2S)-N-[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide
SMILESCC(C)(C)C[C@H](NC(=O)/C=C/c1ccc(Cl)cc1F)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(N)=O
InChIInChI=1S/C24H30ClFN4O5/c1-24(2,3)12-18(29-19(31)7-5-13-4-6-15(25)11-16(13)26)23(35)30-17(20(32)21(27)33)10-14-8-9-28-22(14)34/h4-7,11,14,17-18H,8-10,12H2,1-3H3,(H2,27,33)(H,28,34)(H,29,31)(H,30,35)/b7-5+/t14-,17?,18-/m0/s1
InChIKeyOHGPAMPADGTXJC-VTOZSFAISA-N
XLogP1.48
TPSA147.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.98
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-N-[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide?
The IUPAC name of (2S)-N-[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide (CID 165112136) is (2S)-N-[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide.
What is the SMILES notation for (2S)-N-[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide?
The canonical SMILES for (2S)-N-[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide is CC(C)(C)C[C@H](NC(=O)/C=C/c1ccc(Cl)cc1F)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(N)=O.
What is the InChIKey of (2S)-N-[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide?
The InChIKey is OHGPAMPADGTXJC-VTOZSFAISA-N. The full InChI is InChI=1S/C24H30ClFN4O5/c1-24(2,3)12-18(29-19(31)7-5-13-4-6-15(25)11-16(13)26)23(35)30-17(20(32)21(27)33)10-14-8-9-28-22(14)34/h4-7,11,14,17-18H,8-10,12H2,1-3H3,(H2,27,33)(H,28,34)(H,29,31)(H,30,35)/b7-5+/t14-,17?,18-/m0/s1.
What are the key properties of (2S)-N-[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide?
(2S)-N-[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide has a molecular weight of 508.98 g/mol, XLogP of 1.48, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide is sourced from PubChem (CID 165112136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).