(3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-(2,3-dihydro-1H-inden-2-yl)-3-(propan-2-ylcarbamoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide

C30H42N4O4 — CID 142267967

About (3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-(2,3-dihydro-1H-inden-2-yl)-3-(propan-2-ylcarbamoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide

(3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-(2,3-dihydro-1H-inden-2-yl)-3-(propan-2-ylcarbamoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide (PubChem CID 142267967) has the molecular formula C30H42N4O4 and a molecular weight of 522.69 g/mol. Its IUPAC name is (3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-(2,3-dihydro-1H-inden-2-yl)-3-(propan-2-ylcarbamoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-(2,3-dihydro-1H-inden-2-yl)-3-(propan-2-ylcarbamoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide
• PubChem CID: 142267967
• Molecular Formula: C30H42N4O4
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.32
• IUPAC Name: (3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-(2,3-dihydro-1H-inden-2-yl)-3-(propan-2-ylcarbamoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide
• SMILES: C=C(C(NC(=O)NC(C)C)C1Cc2ccccc2C1)N1CC[C@H](C)C1C(=O)NC(CC1CCC1)C(=O)C=O
• InChI: InChI=1S/C30H42N4O4/c1-18(2)31-30(38)33-27(24-15-22-10-5-6-11-23(22)16-24)20(4)34-13-12-19(3)28(34)29(37)32-25(26(36)17-35)14-21-8-7-9-21/h5-6,10-11,17-19,21,24-25,27-28H,4,7-9,12-16H2,1-3H3,(H,32,37)(H2,31,33,38)/t19-,25?,27?,28?/m0/s1
• InChIKey: JRCIBONTWMXELQ-OYJHPOIGSA-N
• XLogP: 3.14
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-(2,3-dihydro-1H-inden-2-yl)-3-(propan-2-ylcarbamoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide?

The IUPAC name of (3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-(2,3-dihydro-1H-inden-2-yl)-3-(propan-2-ylcarbamoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide (CID 142267967) is (3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-(2,3-dihydro-1H-inden-2-yl)-3-(propan-2-ylcarbamoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-(2,3-dihydro-1H-inden-2-yl)-3-(propan-2-ylcarbamoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-(2,3-dihydro-1H-inden-2-yl)-3-(propan-2-ylcarbamoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide is C=C(C(NC(=O)NC(C)C)C1Cc2ccccc2C1)N1CC[C@H](C)C1C(=O)NC(CC1CCC1)C(=O)C=O.

What is the InChIKey of (3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-(2,3-dihydro-1H-inden-2-yl)-3-(propan-2-ylcarbamoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide?

The InChIKey is JRCIBONTWMXELQ-OYJHPOIGSA-N. The full InChI is InChI=1S/C30H42N4O4/c1-18(2)31-30(38)33-27(24-15-22-10-5-6-11-23(22)16-24)20(4)34-13-12-19(3)28(34)29(37)32-25(26(36)17-35)14-21-8-7-9-21/h5-6,10-11,17-19,21,24-25,27-28H,4,7-9,12-16H2,1-3H3,(H,32,37)(H2,31,33,38)/t19-,25?,27?,28?/m0/s1.

What are the key properties of (3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-(2,3-dihydro-1H-inden-2-yl)-3-(propan-2-ylcarbamoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide?

(3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-(2,3-dihydro-1H-inden-2-yl)-3-(propan-2-ylcarbamoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide has a molecular weight of 522.69 g/mol, XLogP of 3.14, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[3-(2,3-dihydro-1H-inden-2-yl)-3-(propan-2-ylcarbamoylamino)prop-1-en-2-yl]-3-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 142267967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).