N-benzyl-2-[cyclohexyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

C34H45N3O2S — CID 42777674

About N-benzyl-2-[cyclohexyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

N-benzyl-2-[cyclohexyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (PubChem CID 42777674) has the molecular formula C34H45N3O2S and a molecular weight of 559.82 g/mol. Its IUPAC name is N-benzyl-2-[cyclohexyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[cyclohexyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• PubChem CID: 42777674
• Molecular Formula: C34H45N3O2S
• Molecular Weight: 559.82 g/mol
• Exact Mass: 559.32
• IUPAC Name: N-benzyl-2-[cyclohexyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• SMILES: Cc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)Nc2c(C(C)C)cccc2C(C)C)C2CCCCC2)s1
• InChI: InChI=1S/C34H45N3O2S/c1-24(2)30-17-12-18-31(25(3)4)33(30)35-34(39)37(28-15-10-7-11-16-28)23-32(38)36(21-27-13-8-6-9-14-27)22-29-20-19-26(5)40-29/h6,8-9,12-14,17-20,24-25,28H,7,10-11,15-16,21-23H2,1-5H3,(H,35,39)
• InChIKey: MGXFKXXCAHFKGP-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.82
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[cyclohexyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The IUPAC name of N-benzyl-2-[cyclohexyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide (CID 42777674) is N-benzyl-2-[cyclohexyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide.

What is the SMILES notation for N-benzyl-2-[cyclohexyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The canonical SMILES for N-benzyl-2-[cyclohexyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is Cc1ccc(CN(Cc2ccccc2)C(=O)CN(C(=O)Nc2c(C(C)C)cccc2C(C)C)C2CCCCC2)s1.

What is the InChIKey of N-benzyl-2-[cyclohexyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

The InChIKey is MGXFKXXCAHFKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O2S/c1-24(2)30-17-12-18-31(25(3)4)33(30)35-34(39)37(28-15-10-7-11-16-28)23-32(38)36(21-27-13-8-6-9-14-27)22-29-20-19-26(5)40-29/h6,8-9,12-14,17-20,24-25,28H,7,10-11,15-16,21-23H2,1-5H3,(H,35,39).

What are the key properties of N-benzyl-2-[cyclohexyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide?

N-benzyl-2-[cyclohexyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 559.82 g/mol, XLogP of 8.70, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[cyclohexyl-[[2,6-di(propan-2-yl)phenyl]carbamoyl]amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 42777674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).