2-methylpropyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate

C27H48N4O4S — CID 21202146

About 2-methylpropyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate

2-methylpropyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 21202146) has the molecular formula C27H48N4O4S and a molecular weight of 524.77 g/mol. Its IUPAC name is 2-methylpropyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 21202146
• Molecular Formula: C27H48N4O4S
• Molecular Weight: 524.77 g/mol
• Exact Mass: 524.34
• IUPAC Name: 2-methylpropyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)COC(=O)NC(C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1)C(C)(C)SC1CCCC1
• InChI: InChI=1S/C27H48N4O4S/c1-18(2)17-35-26(34)30-23(27(3,4)36-21-8-5-6-9-21)25(33)31-15-7-10-22(31)24(32)29-16-19-11-13-20(28)14-12-19/h18-23H,5-17,28H2,1-4H3,(H,29,32)(H,30,34)
• InChIKey: JIQXQWVFNNWPQT-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.77
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 2-methylpropyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate (CID 21202146) is 2-methylpropyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 2-methylpropyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)COC(=O)NC(C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1)C(C)(C)SC1CCCC1.

What is the InChIKey of 2-methylpropyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is JIQXQWVFNNWPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N4O4S/c1-18(2)17-35-26(34)30-23(27(3,4)36-21-8-5-6-9-21)25(33)31-15-7-10-22(31)24(32)29-16-19-11-13-20(28)14-12-19/h18-23H,5-17,28H2,1-4H3,(H,29,32)(H,30,34).

What are the key properties of 2-methylpropyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate?

2-methylpropyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 524.77 g/mol, XLogP of 3.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclopentylsulfanyl-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 21202146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).