benzyl 2-[[2-[(2S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;cyclohexane;propane

C40H63N5O7 — CID 143354557

About benzyl 2-[[2-[(2S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;cyclohexane;propane

benzyl 2-[[2-[(2S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;cyclohexane;propane (PubChem CID 143354557) has the molecular formula C40H63N5O7 and a molecular weight of 725.97 g/mol. Its IUPAC name is benzyl 2-[[2-[(2S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;cyclohexane;propane.

Molecular Properties

• Compound Name: benzyl 2-[[2-[(2S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;cyclohexane;propane
• PubChem CID: 143354557
• Molecular Formula: C40H63N5O7
• Molecular Weight: 725.97 g/mol
• Exact Mass: 725.47
• IUPAC Name: benzyl 2-[[2-[(2S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;cyclohexane;propane
• SMILES: C1CCCCC1.CCC.C[C@@H]1C[C@@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)C(NC(=O)NCC(=O)OCc2ccccc2)C2CCCCC2)C1
• InChI: InChI=1S/C31H43N5O7.C6H12.C3H8/c1-19-14-24(29(40)34-23(15-20-12-13-20)27(38)28(32)39)36(17-19)30(41)26(22-10-6-3-7-11-22)35-31(42)33-16-25(37)43-18-21-8-4-2-5-9-21;1-2-4-6-5-3-1;1-3-2/h2,4-5,8-9,19-20,22-24,26H,3,6-7,10-18H2,1H3,(H2,32,39)(H,34,40)(H2,33,35,42);1-6H2;3H2,1-2H3/t19-,23?,24+,26?;;/m1../s1
• InChIKey: VTHHJGQKXUFGCL-HEVFWYIMSA-N
• XLogP: 5.31
• 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	725.97
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[2-[(2S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;cyclohexane;propane?

The IUPAC name of benzyl 2-[[2-[(2S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;cyclohexane;propane (CID 143354557) is benzyl 2-[[2-[(2S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;cyclohexane;propane.

What is the SMILES notation for benzyl 2-[[2-[(2S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;cyclohexane;propane?

The canonical SMILES for benzyl 2-[[2-[(2S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;cyclohexane;propane is C1CCCCC1.CCC.C[C@@H]1C[C@@H](C(=O)NC(CC2CC2)C(=O)C(N)=O)N(C(=O)C(NC(=O)NCC(=O)OCc2ccccc2)C2CCCCC2)C1.

What is the InChIKey of benzyl 2-[[2-[(2S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;cyclohexane;propane?

The InChIKey is VTHHJGQKXUFGCL-HEVFWYIMSA-N. The full InChI is InChI=1S/C31H43N5O7.C6H12.C3H8/c1-19-14-24(29(40)34-23(15-20-12-13-20)27(38)28(32)39)36(17-19)30(41)26(22-10-6-3-7-11-22)35-31(42)33-16-25(37)43-18-21-8-4-2-5-9-21;1-2-4-6-5-3-1;1-3-2/h2,4-5,8-9,19-20,22-24,26H,3,6-7,10-18H2,1H3,(H2,32,39)(H,34,40)(H2,33,35,42);1-6H2;3H2,1-2H3/t19-,23?,24+,26?;;/m1../s1.

What are the key properties of benzyl 2-[[2-[(2S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;cyclohexane;propane?

benzyl 2-[[2-[(2S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;cyclohexane;propane has a molecular weight of 725.97 g/mol, XLogP of 5.31, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[2-[(2S,4R)-2-[(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)carbamoyl]-4-methylpyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamoylamino]acetate;cyclohexane;propane is sourced from PubChem (CID 143354557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).