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

C27H34F2N4O5 — CID 174217129

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

(2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide (PubChem CID 174217129) has the molecular formula C27H34F2N4O5 and a molecular weight of 532.59 g/mol. Its IUPAC name is (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide
• PubChem CID: 174217129
• Molecular Formula: C27H34F2N4O5
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.25
• IUPAC Name: (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide
• SMILES: CC(C)(C)C[C@H](NC(=O)/C=C/c1ccc(F)cc1F)C(=O)NC(CC1CCNC1=O)C(=O)C(=O)NC1CC1
• InChI: InChI=1S/C27H34F2N4O5/c1-27(2,3)14-21(32-22(34)9-5-15-4-6-17(28)13-19(15)29)25(37)33-20(12-16-10-11-30-24(16)36)23(35)26(38)31-18-7-8-18/h4-6,9,13,16,18,20-21H,7-8,10-12,14H2,1-3H3,(H,30,36)(H,31,38)(H,32,34)(H,33,37)/b9-5+/t16?,20?,21-/m0/s1
• InChIKey: PKBZYPHMYNPJJX-FEGJOHTFSA-N
• XLogP: 1.76
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide?

The IUPAC name of (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide (CID 174217129) is (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide.

What is the SMILES notation for (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide?

The canonical SMILES for (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide is CC(C)(C)C[C@H](NC(=O)/C=C/c1ccc(F)cc1F)C(=O)NC(CC1CCNC1=O)C(=O)C(=O)NC1CC1.

What is the InChIKey of (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide?

The InChIKey is PKBZYPHMYNPJJX-FEGJOHTFSA-N. The full InChI is InChI=1S/C27H34F2N4O5/c1-27(2,3)14-21(32-22(34)9-5-15-4-6-17(28)13-19(15)29)25(37)33-20(12-16-10-11-30-24(16)36)23(35)26(38)31-18-7-8-18/h4-6,9,13,16,18,20-21H,7-8,10-12,14H2,1-3H3,(H,30,36)(H,31,38)(H,32,34)(H,33,37)/b9-5+/t16?,20?,21-/m0/s1.

What are the key properties of (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide?

(2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide has a molecular weight of 532.59 g/mol, XLogP of 1.76, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-2-[[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide is sourced from PubChem (CID 174217129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).