(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-methylpentanamide

C23H28ClFN4O5 — CID 165112133

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-methylpentanamide
SMILESCC(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/C23H28ClFN4O5/c1-12(2)9-18(28-19(30)6-4-13-3-5-15(24)11-16(13)25)23(34)29-17(20(31)21(26)32)10-14-7-8-27-22(14)33/h3-6,11-12,14,17-18H,7-10H2,1-2H3,(H2,26,32)(H,27,33)(H,28,30)(H,29,34)/b6-4+/t14-,17?,18-/m0/s1
InChIKeyRDJVOQPUHLZEMP-VFYFTYRSSA-N
MW494.95 g/mol
LogP1.09
Rot. Bonds11

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-methylpentanamide

(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-methylpentanamide (PubChem CID 165112133) has the molecular formula C23H28ClFN4O5 and a molecular weight of 494.95 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-methylpentanamide.

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-methylpentanamide
PubChem CID165112133
Molecular FormulaC23H28ClFN4O5
Molecular Weight494.95 g/mol
Exact Mass494.17
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-methylpentanamide
SMILESCC(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/C23H28ClFN4O5/c1-12(2)9-18(28-19(30)6-4-13-3-5-15(24)11-16(13)25)23(34)29-17(20(31)21(26)32)10-14-7-8-27-22(14)33/h3-6,11-12,14,17-18H,7-10H2,1-2H3,(H2,26,32)(H,27,33)(H,28,30)(H,29,34)/b6-4+/t14-,17?,18-/m0/s1
InChIKeyRDJVOQPUHLZEMP-VFYFTYRSSA-N
XLogP1.09
TPSA147.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.95
LogP ≤ 51.09
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'}

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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-methylpentanamide?
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-methylpentanamide (CID 165112133) 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-methylpentanamide.
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-methylpentanamide?
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-methylpentanamide is CC(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-methylpentanamide?
The InChIKey is RDJVOQPUHLZEMP-VFYFTYRSSA-N. The full InChI is InChI=1S/C23H28ClFN4O5/c1-12(2)9-18(28-19(30)6-4-13-3-5-15(24)11-16(13)25)23(34)29-17(20(31)21(26)32)10-14-7-8-27-22(14)33/h3-6,11-12,14,17-18H,7-10H2,1-2H3,(H2,26,32)(H,27,33)(H,28,30)(H,29,34)/b6-4+/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-methylpentanamide?
(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-methylpentanamide has a molecular weight of 494.95 g/mol, XLogP of 1.09, 11 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-methylpentanamide is sourced from PubChem (CID 165112133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).