benzyl 2-[[1-cyclohexyl-2-[(4S)-2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;ethane;formamide

C40H65N5O7 — CID 143354744

About benzyl 2-[[1-cyclohexyl-2-[(4S)-2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;ethane;formamide

benzyl 2-[[1-cyclohexyl-2-[(4S)-2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;ethane;formamide (PubChem CID 143354744) has the molecular formula C40H65N5O7 and a molecular weight of 727.99 g/mol. Its IUPAC name is benzyl 2-[[1-cyclohexyl-2-[(4S)-2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;ethane;formamide.

Molecular Properties

• Compound Name: benzyl 2-[[1-cyclohexyl-2-[(4S)-2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;ethane;formamide
• PubChem CID: 143354744
• Molecular Formula: C40H65N5O7
• Molecular Weight: 727.99 g/mol
• Exact Mass: 727.49
• IUPAC Name: benzyl 2-[[1-cyclohexyl-2-[(4S)-2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;ethane;formamide
• SMILES: CC.CC(=O)C(CC1CC1)NC(=O)C1C[C@@H](C(C)C)CN1C(=O)C(NC(=O)NC(C(=O)OCc1ccccc1)C(C)(C)C)C1CCCCC1.NC=O
• InChI: InChI=1S/C37H56N4O6.C2H6.CH3NO/c1-23(2)28-20-30(33(43)38-29(24(3)42)19-25-17-18-25)41(21-28)34(44)31(27-15-11-8-12-16-27)39-36(46)40-32(37(4,5)6)35(45)47-22-26-13-9-7-10-14-26;1-2;2-1-3/h7,9-10,13-14,23,25,27-32H,8,11-12,15-22H2,1-6H3,(H,38,43)(H2,39,40,46);1-2H3;1H,(H2,2,3)/t28-,29?,30?,31?,32?;;/m1../s1
• InChIKey: ZELCRRCCWXEDLQ-WSXNJHNJSA-N
• XLogP: 5.27
• TPSA: 177.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.99
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[1-cyclohexyl-2-[(4S)-2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;ethane;formamide?

The IUPAC name of benzyl 2-[[1-cyclohexyl-2-[(4S)-2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;ethane;formamide (CID 143354744) is benzyl 2-[[1-cyclohexyl-2-[(4S)-2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;ethane;formamide.

What is the SMILES notation for benzyl 2-[[1-cyclohexyl-2-[(4S)-2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;ethane;formamide?

The canonical SMILES for benzyl 2-[[1-cyclohexyl-2-[(4S)-2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;ethane;formamide is CC.CC(=O)C(CC1CC1)NC(=O)C1C[C@@H](C(C)C)CN1C(=O)C(NC(=O)NC(C(=O)OCc1ccccc1)C(C)(C)C)C1CCCCC1.NC=O.

What is the InChIKey of benzyl 2-[[1-cyclohexyl-2-[(4S)-2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;ethane;formamide?

The InChIKey is ZELCRRCCWXEDLQ-WSXNJHNJSA-N. The full InChI is InChI=1S/C37H56N4O6.C2H6.CH3NO/c1-23(2)28-20-30(33(43)38-29(24(3)42)19-25-17-18-25)41(21-28)34(44)31(27-15-11-8-12-16-27)39-36(46)40-32(37(4,5)6)35(45)47-22-26-13-9-7-10-14-26;1-2;2-1-3/h7,9-10,13-14,23,25,27-32H,8,11-12,15-22H2,1-6H3,(H,38,43)(H2,39,40,46);1-2H3;1H,(H2,2,3)/t28-,29?,30?,31?,32?;;/m1../s1.

What are the key properties of benzyl 2-[[1-cyclohexyl-2-[(4S)-2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;ethane;formamide?

benzyl 2-[[1-cyclohexyl-2-[(4S)-2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;ethane;formamide has a molecular weight of 727.99 g/mol, XLogP of 5.27, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[1-cyclohexyl-2-[(4S)-2-[(1-cyclopropyl-3-oxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoate;ethane;formamide is sourced from PubChem (CID 143354744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).