(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]pentanamide

C28H41N5O6 — CID 167255044

About (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]pentanamide

(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]pentanamide (PubChem CID 167255044) has the molecular formula C28H41N5O6 and a molecular weight of 543.67 g/mol. Its IUPAC name is (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]pentanamide
• PubChem CID: 167255044
• Molecular Formula: C28H41N5O6
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.31
• IUPAC Name: (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]pentanamide
• SMILES: CCC[C@H](NC(=O)[C@@H](C)NC(=O)C(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
• InChI: InChI=1S/C28H41N5O6/c1-6-10-20(32-23(35)17(2)31-27(39)28(3,4)5)25(37)33-21(15-19-13-14-29-24(19)36)22(34)26(38)30-16-18-11-8-7-9-12-18/h7-9,11-12,17,19-21H,6,10,13-16H2,1-5H3,(H,29,36)(H,30,38)(H,31,39)(H,32,35)(H,33,37)/t17-,19+,20+,21+/m1/s1
• InChIKey: WGDMCGVNCKHZIH-HZEGPAAWSA-N
• XLogP: 0.72
• TPSA: 162.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]pentanamide (CID 167255044) is (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]pentanamide.

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

The canonical SMILES for (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]pentanamide is CCC[C@H](NC(=O)[C@@H](C)NC(=O)C(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1.

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

The InChIKey is WGDMCGVNCKHZIH-HZEGPAAWSA-N. The full InChI is InChI=1S/C28H41N5O6/c1-6-10-20(32-23(35)17(2)31-27(39)28(3,4)5)25(37)33-21(15-19-13-14-29-24(19)36)22(34)26(38)30-16-18-11-8-7-9-12-18/h7-9,11-12,17,19-21H,6,10,13-16H2,1-5H3,(H,29,36)(H,30,38)(H,31,39)(H,32,35)(H,33,37)/t17-,19+,20+,21+/m1/s1.

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

(2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]pentanamide has a molecular weight of 543.67 g/mol, XLogP of 0.72, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[[(2R)-2-(2,2-dimethylpropanoylamino)propanoyl]amino]pentanamide is sourced from PubChem (CID 167255044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).