(1-methylcyclopropyl) N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C28H44N4O6 — CID 163646728

About (1-methylcyclopropyl) N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

(1-methylcyclopropyl) N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 163646728) has the molecular formula C28H44N4O6 and a molecular weight of 532.68 g/mol. Its IUPAC name is (1-methylcyclopropyl) N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl) N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 163646728
• Molecular Formula: C28H44N4O6
• Molecular Weight: 532.68 g/mol
• Exact Mass: 532.33
• IUPAC Name: (1-methylcyclopropyl) N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CC(C)C1CCN(C(=O)[C@@H](NC(=O)OC2(C)CC2)C2CCCCC2)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O
• InChI: InChI=1S/C28H44N4O6/c1-16(2)19-11-14-32(22(19)25(35)30-20(15-17-9-10-17)23(33)24(29)34)26(36)21(18-7-5-4-6-8-18)31-27(37)38-28(3)12-13-28/h16-22H,4-15H2,1-3H3,(H2,29,34)(H,30,35)(H,31,37)/t19?,20?,21-,22-/m0/s1
• InChIKey: IIVQKDSRRMAXPK-UJKMTWAASA-N
• XLogP: 2.43
• TPSA: 147.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.68
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of (1-methylcyclopropyl) N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 163646728) is (1-methylcyclopropyl) N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for (1-methylcyclopropyl) N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for (1-methylcyclopropyl) N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CC(C)C1CCN(C(=O)[C@@H](NC(=O)OC2(C)CC2)C2CCCCC2)[C@@H]1C(=O)NC(CC1CC1)C(=O)C(N)=O.

What is the InChIKey of (1-methylcyclopropyl) N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is IIVQKDSRRMAXPK-UJKMTWAASA-N. The full InChI is InChI=1S/C28H44N4O6/c1-16(2)19-11-14-32(22(19)25(35)30-20(15-17-9-10-17)23(33)24(29)34)26(36)21(18-7-5-4-6-8-18)31-27(37)38-28(3)12-13-28/h16-22H,4-15H2,1-3H3,(H2,29,34)(H,30,35)(H,31,37)/t19?,20?,21-,22-/m0/s1.

What are the key properties of (1-methylcyclopropyl) N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

(1-methylcyclopropyl) N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 532.68 g/mol, XLogP of 2.43, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl) N-[(1S)-2-[(2S)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-3-propan-2-ylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 163646728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).