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

C25H46N4O4S — CID 21202108

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

propan-2-yl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate (PubChem CID 21202108) has the molecular formula C25H46N4O4S and a molecular weight of 498.73 g/mol. Its IUPAC name is propan-2-yl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate
• PubChem CID: 21202108
• Molecular Formula: C25H46N4O4S
• Molecular Weight: 498.73 g/mol
• Exact Mass: 498.32
• IUPAC Name: propan-2-yl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)CSC(C)(C)C(NC(=O)OC(C)C)C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1
• InChI: InChI=1S/C25H46N4O4S/c1-16(2)15-34-25(5,6)21(28-24(32)33-17(3)4)23(31)29-13-7-8-20(29)22(30)27-14-18-9-11-19(26)12-10-18/h16-21H,7-15,26H2,1-6H3,(H,27,30)(H,28,32)
• InChIKey: USESLFUZAYPMFP-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 113.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.73
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of propan-2-yl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate (CID 21202108) is propan-2-yl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for propan-2-yl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate is CC(C)CSC(C)(C)C(NC(=O)OC(C)C)C(=O)N1CCCC1C(=O)NCC1CCC(N)CC1.

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

The InChIKey is USESLFUZAYPMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N4O4S/c1-16(2)15-34-25(5,6)21(28-24(32)33-17(3)4)23(31)29-13-7-8-20(29)22(30)27-14-18-9-11-19(26)12-10-18/h16-21H,7-15,26H2,1-6H3,(H,27,30)(H,28,32).

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

propan-2-yl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate has a molecular weight of 498.73 g/mol, XLogP of 3.28, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[1-[2-[(4-aminocyclohexyl)methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-3-(2-methylpropylsulfanyl)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 21202108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).