(2S,4S)-N-[(3S)-1-(benzylamino)-1,2-dioxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide

C32H35N5O5 — CID 166937077

About (2S,4S)-N-[(3S)-1-(benzylamino)-1,2-dioxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide

(2S,4S)-N-[(3S)-1-(benzylamino)-1,2-dioxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 166937077) has the molecular formula C32H35N5O5 and a molecular weight of 569.66 g/mol. Its IUPAC name is (2S,4S)-N-[(3S)-1-(benzylamino)-1,2-dioxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[(3S)-1-(benzylamino)-1,2-dioxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 166937077
• Molecular Formula: C32H35N5O5
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.26
• IUPAC Name: (2S,4S)-N-[(3S)-1-(benzylamino)-1,2-dioxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@@H](C(=O)N[C@@H](CC[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)N(C(=O)c2cc3ccccc3[nH]2)C1
• InChI: InChI=1S/C32H35N5O5/c1-2-20-16-27(37(19-20)32(42)26-17-23-10-6-7-11-24(23)35-26)30(40)36-25(13-12-22-14-15-33-29(22)39)28(38)31(41)34-18-21-8-4-3-5-9-21/h2-11,17,20,22,25,27,35H,1,12-16,18-19H2,(H,33,39)(H,34,41)(H,36,40)/t20-,22-,25+,27+/m1/s1
• InChIKey: DZMSQWQPIDDKSD-RYFPDZNGSA-N
• XLogP: 2.47
• TPSA: 140.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
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,4S)-N-[(3S)-1-(benzylamino)-1,2-dioxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[(3S)-1-(benzylamino)-1,2-dioxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide (CID 166937077) is (2S,4S)-N-[(3S)-1-(benzylamino)-1,2-dioxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[(3S)-1-(benzylamino)-1,2-dioxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[(3S)-1-(benzylamino)-1,2-dioxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@@H](C(=O)N[C@@H](CC[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)N(C(=O)c2cc3ccccc3[nH]2)C1.

What is the InChIKey of (2S,4S)-N-[(3S)-1-(benzylamino)-1,2-dioxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

The InChIKey is DZMSQWQPIDDKSD-RYFPDZNGSA-N. The full InChI is InChI=1S/C32H35N5O5/c1-2-20-16-27(37(19-20)32(42)26-17-23-10-6-7-11-24(23)35-26)30(40)36-25(13-12-22-14-15-33-29(22)39)28(38)31(41)34-18-21-8-4-3-5-9-21/h2-11,17,20,22,25,27,35H,1,12-16,18-19H2,(H,33,39)(H,34,41)(H,36,40)/t20-,22-,25+,27+/m1/s1.

What are the key properties of (2S,4S)-N-[(3S)-1-(benzylamino)-1,2-dioxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

(2S,4S)-N-[(3S)-1-(benzylamino)-1,2-dioxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 569.66 g/mol, XLogP of 2.47, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[(3S)-1-(benzylamino)-1,2-dioxo-5-[(3R)-2-oxopyrrolidin-3-yl]pentan-3-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 166937077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).