(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-prop-2-enylpyrrolidine-2-carboxamide

C33H36N4O5 — CID 163727003

About (2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-prop-2-enylpyrrolidine-2-carboxamide

(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-prop-2-enylpyrrolidine-2-carboxamide (PubChem CID 163727003) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is (2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-prop-2-enylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-prop-2-enylpyrrolidine-2-carboxamide
• PubChem CID: 163727003
• Molecular Formula: C33H36N4O5
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.27
• IUPAC Name: (2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-prop-2-enylpyrrolidine-2-carboxamide
• SMILES: C=CC[C@@H]1C[C@@H](C(=O)NC(C[C@@H]2CCCC2=O)C(=O)C(=O)NCc2ccccc2)N(C(=O)c2cc3ccccc3[nH]2)C1
• InChI: InChI=1S/C33H36N4O5/c1-2-9-22-16-28(37(20-22)33(42)27-17-23-12-6-7-14-25(23)35-27)31(40)36-26(18-24-13-8-15-29(24)38)30(39)32(41)34-19-21-10-4-3-5-11-21/h2-7,10-12,14,17,22,24,26,28,35H,1,8-9,13,15-16,18-20H2,(H,34,41)(H,36,40)/t22-,24+,26?,28+/m1/s1
• InChIKey: SREGDJSPDPVHNE-OWYRHKKOSA-N
• XLogP: 3.70
• TPSA: 128.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-prop-2-enylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-prop-2-enylpyrrolidine-2-carboxamide (CID 163727003) is (2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-prop-2-enylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-prop-2-enylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-prop-2-enylpyrrolidine-2-carboxamide is C=CC[C@@H]1C[C@@H](C(=O)NC(C[C@@H]2CCCC2=O)C(=O)C(=O)NCc2ccccc2)N(C(=O)c2cc3ccccc3[nH]2)C1.

What is the InChIKey of (2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-prop-2-enylpyrrolidine-2-carboxamide?

The InChIKey is SREGDJSPDPVHNE-OWYRHKKOSA-N. The full InChI is InChI=1S/C33H36N4O5/c1-2-9-22-16-28(37(20-22)33(42)27-17-23-12-6-7-14-25(23)35-27)31(40)36-26(18-24-13-8-15-29(24)38)30(39)32(41)34-19-21-10-4-3-5-11-21/h2-7,10-12,14,17,22,24,26,28,35H,1,8-9,13,15-16,18-20H2,(H,34,41)(H,36,40)/t22-,24+,26?,28+/m1/s1.

What are the key properties of (2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-prop-2-enylpyrrolidine-2-carboxamide?

(2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-prop-2-enylpyrrolidine-2-carboxamide has a molecular weight of 568.67 g/mol, XLogP of 3.70, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[4-(benzylamino)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]butan-2-yl]-1-(1H-indole-2-carbonyl)-4-prop-2-enylpyrrolidine-2-carboxamide is sourced from PubChem (CID 163727003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).