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

C26H34ClFN4O5 — CID 165112137

IUPAC(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide
SMILESCCNC(=O)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C26H34ClFN4O5/c1-5-29-25(37)22(34)19(12-16-10-11-30-23(16)35)32-24(36)20(14-26(2,3)4)31-21(33)9-7-15-6-8-17(27)13-18(15)28/h6-9,13,16,19-20H,5,10-12,14H2,1-4H3,(H,29,37)(H,30,35)(H,31,33)(H,32,36)/b9-7+/t16-,19?,20-/m0/s1
InChIKeyGUHKBIRMJSTQLM-GHWXCATRSA-N
MW537.03 g/mol
LogP2.13
Rot. Bonds11

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

(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide (PubChem CID 165112137) has the molecular formula C26H34ClFN4O5 and a molecular weight of 537.03 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide
PubChem CID165112137
Molecular FormulaC26H34ClFN4O5
Molecular Weight537.03 g/mol
Exact Mass536.22
IUPAC Name(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide
SMILESCCNC(=O)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)/C=C/c1ccc(Cl)cc1F
InChIInChI=1S/C26H34ClFN4O5/c1-5-29-25(37)22(34)19(12-16-10-11-30-23(16)35)32-24(36)20(14-26(2,3)4)31-21(33)9-7-15-6-8-17(27)13-18(15)28/h6-9,13,16,19-20H,5,10-12,14H2,1-4H3,(H,29,37)(H,30,35)(H,31,33)(H,32,36)/b9-7+/t16-,19?,20-/m0/s1
InChIKeyGUHKBIRMJSTQLM-GHWXCATRSA-N
XLogP2.13
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.03
LogP ≤ 52.13
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)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide?
The IUPAC name of (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide (CID 165112137) is (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide.
What is the SMILES notation for (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide?
The canonical SMILES for (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide is CCNC(=O)C(=O)C(C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)(C)C)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-[4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide?
The InChIKey is GUHKBIRMJSTQLM-GHWXCATRSA-N. The full InChI is InChI=1S/C26H34ClFN4O5/c1-5-29-25(37)22(34)19(12-16-10-11-30-23(16)35)32-24(36)20(14-26(2,3)4)31-21(33)9-7-15-6-8-17(27)13-18(15)28/h6-9,13,16,19-20H,5,10-12,14H2,1-4H3,(H,29,37)(H,30,35)(H,31,33)(H,32,36)/b9-7+/t16-,19?,20-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide?
(2S)-2-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide has a molecular weight of 537.03 g/mol, XLogP of 2.13, 11 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-[4-(ethylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethylpentanamide is sourced from PubChem (CID 165112137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).