(2S,4S)-4-cyclopropyl-N-[(2S)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide

C29H36N4O5 — CID 163525983

About (2S,4S)-4-cyclopropyl-N-[(2S)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide

(2S,4S)-4-cyclopropyl-N-[(2S)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 163525983) has the molecular formula C29H36N4O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is (2S,4S)-4-cyclopropyl-N-[(2S)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-cyclopropyl-N-[(2S)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 163525983
• Molecular Formula: C29H36N4O5
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.27
• IUPAC Name: (2S,4S)-4-cyclopropyl-N-[(2S)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
• SMILES: CC(C)NC(=O)C(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1C[C@@H](C2CC2)CN1C(=O)c1cc2ccccc2[nH]1
• InChI: InChI=1S/C29H36N4O5/c1-16(2)30-28(37)26(35)22(13-19-7-5-9-25(19)34)32-27(36)24-14-20(17-10-11-17)15-33(24)29(38)23-12-18-6-3-4-8-21(18)31-23/h3-4,6,8,12,16-17,19-20,22,24,31H,5,7,9-11,13-15H2,1-2H3,(H,30,37)(H,32,36)/t19-,20+,22-,24-/m0/s1
• InChIKey: SZRFKCWLTYKYRW-MNHFLQJXSA-N
• XLogP: 2.75
• TPSA: 128.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
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,4S)-4-cyclopropyl-N-[(2S)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-4-cyclopropyl-N-[(2S)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide (CID 163525983) is (2S,4S)-4-cyclopropyl-N-[(2S)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-4-cyclopropyl-N-[(2S)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-4-cyclopropyl-N-[(2S)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide is CC(C)NC(=O)C(=O)[C@H](C[C@@H]1CCCC1=O)NC(=O)[C@@H]1C[C@@H](C2CC2)CN1C(=O)c1cc2ccccc2[nH]1.

What is the InChIKey of (2S,4S)-4-cyclopropyl-N-[(2S)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is SZRFKCWLTYKYRW-MNHFLQJXSA-N. The full InChI is InChI=1S/C29H36N4O5/c1-16(2)30-28(37)26(35)22(13-19-7-5-9-25(19)34)32-27(36)24-14-20(17-10-11-17)15-33(24)29(38)23-12-18-6-3-4-8-21(18)31-23/h3-4,6,8,12,16-17,19-20,22,24,31H,5,7,9-11,13-15H2,1-2H3,(H,30,37)(H,32,36)/t19-,20+,22-,24-/m0/s1.

What are the key properties of (2S,4S)-4-cyclopropyl-N-[(2S)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

(2S,4S)-4-cyclopropyl-N-[(2S)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 520.63 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-cyclopropyl-N-[(2S)-3,4-dioxo-1-[(1S)-2-oxocyclopentyl]-4-(propan-2-ylamino)butan-2-yl]-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 163525983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).