(2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-[[(3R)-3-phenylbutanoyl]amino]pentanamide

C28H40N4O5 — CID 165112129

About (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-[[(3R)-3-phenylbutanoyl]amino]pentanamide

(2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-[[(3R)-3-phenylbutanoyl]amino]pentanamide (PubChem CID 165112129) has the molecular formula C28H40N4O5 and a molecular weight of 512.65 g/mol. Its IUPAC name is (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-[[(3R)-3-phenylbutanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-[[(3R)-3-phenylbutanoyl]amino]pentanamide
• PubChem CID: 165112129
• Molecular Formula: C28H40N4O5
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.30
• IUPAC Name: (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-[[(3R)-3-phenylbutanoyl]amino]pentanamide
• SMILES: C[C@H](CC(=O)N[C@@H](CC(C)(C)C)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1)c1ccccc1
• InChI: InChI=1S/C28H40N4O5/c1-17(18-8-6-5-7-9-18)14-23(33)31-22(16-28(2,3)4)26(36)32-21(15-19-12-13-29-25(19)35)24(34)27(37)30-20-10-11-20/h5-9,17,19-22H,10-16H2,1-4H3,(H,29,35)(H,30,37)(H,31,33)(H,32,36)/t17-,19+,21?,22+/m1/s1
• InChIKey: PHUBLWDKKYDFGK-GGMZPQRKSA-N
• XLogP: 1.96
• TPSA: 133.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-[[(3R)-3-phenylbutanoyl]amino]pentanamide?

The IUPAC name of (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-[[(3R)-3-phenylbutanoyl]amino]pentanamide (CID 165112129) is (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-[[(3R)-3-phenylbutanoyl]amino]pentanamide.

What is the SMILES notation for (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-[[(3R)-3-phenylbutanoyl]amino]pentanamide?

The canonical SMILES for (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-[[(3R)-3-phenylbutanoyl]amino]pentanamide is C[C@H](CC(=O)N[C@@H](CC(C)(C)C)C(=O)NC(C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1)c1ccccc1.

What is the InChIKey of (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-[[(3R)-3-phenylbutanoyl]amino]pentanamide?

The InChIKey is PHUBLWDKKYDFGK-GGMZPQRKSA-N. The full InChI is InChI=1S/C28H40N4O5/c1-17(18-8-6-5-7-9-18)14-23(33)31-22(16-28(2,3)4)26(36)32-21(15-19-12-13-29-25(19)35)24(34)27(37)30-20-10-11-20/h5-9,17,19-22H,10-16H2,1-4H3,(H,29,35)(H,30,37)(H,31,33)(H,32,36)/t17-,19+,21?,22+/m1/s1.

What are the key properties of (2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-[[(3R)-3-phenylbutanoyl]amino]pentanamide?

(2S)-N-[4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-[[(3R)-3-phenylbutanoyl]amino]pentanamide has a molecular weight of 512.65 g/mol, XLogP of 1.96, 12 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-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4,4-dimethyl-2-[[(3R)-3-phenylbutanoyl]amino]pentanamide is sourced from PubChem (CID 165112129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).