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

C31H33N5O5 — CID 162695988

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

(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide (PubChem CID 162695988) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is (2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
• PubChem CID: 162695988
• Molecular Formula: C31H33N5O5
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.25
• IUPAC Name: (2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc2ccccc2)N(C(=O)c2cc3ccccc3[nH]2)C1
• InChI: InChI=1S/C31H33N5O5/c1-2-19-14-26(36(18-19)31(41)25-15-21-10-6-7-11-23(21)34-25)29(39)35-24(16-22-12-13-32-28(22)38)27(37)30(40)33-17-20-8-4-3-5-9-20/h2-11,15,19,22,24,26,34H,1,12-14,16-18H2,(H,32,38)(H,33,40)(H,35,39)/t19-,22+,24+,26+/m1/s1
• InChIKey: WJIUCEPKSJBUAM-VWMGCSKSSA-N
• XLogP: 2.08
• TPSA: 140.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	2.08
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-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide (CID 162695988) is (2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide.

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

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

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

The InChIKey is WJIUCEPKSJBUAM-VWMGCSKSSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-2-19-14-26(36(18-19)31(41)25-15-21-10-6-7-11-23(21)34-25)29(39)35-24(16-22-12-13-32-28(22)38)27(37)30(40)33-17-20-8-4-3-5-9-20/h2-11,15,19,22,24,26,34H,1,12-14,16-18H2,(H,32,38)(H,33,40)(H,35,39)/t19-,22+,24+,26+/m1/s1.

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

(2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide has a molecular weight of 555.64 g/mol, XLogP of 2.08, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[(2S)-4-(benzylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-4-ethenyl-1-(1H-indole-2-carbonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 162695988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).