N-[2-[(4-chlorophenyl)methyl-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide

C28H32ClN3O4S — CID 98108642

About N-[2-[(4-chlorophenyl)methyl-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide

N-[2-[(4-chlorophenyl)methyl-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 98108642) has the molecular formula C28H32ClN3O4S and a molecular weight of 542.10 g/mol. Its IUPAC name is N-[2-[(4-chlorophenyl)methyl-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4-chlorophenyl)methyl-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 98108642
• Molecular Formula: C28H32ClN3O4S
• Molecular Weight: 542.10 g/mol
• Exact Mass: 541.18
• IUPAC Name: N-[2-[(4-chlorophenyl)methyl-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide
• SMILES: CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1)N(Cc1ccc(Cl)cc1)C(=O)CNC(=O)c1cccs1
• InChI: InChI=1S/C28H32ClN3O4S/c1-5-28(2,3)31-27(35)25(20-8-6-9-22(16-20)36-4)32(18-19-11-13-21(29)14-12-19)24(33)17-30-26(34)23-10-7-15-37-23/h6-16,25H,5,17-18H2,1-4H3,(H,30,34)(H,31,35)/t25-/m0/s1
• InChIKey: VYYNMMSCDHNUKZ-VWLOTQADSA-N
• XLogP: 5.21
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.10
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-chlorophenyl)methyl-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-[(4-chlorophenyl)methyl-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide (CID 98108642) is N-[2-[(4-chlorophenyl)methyl-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-[(4-chlorophenyl)methyl-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-[(4-chlorophenyl)methyl-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide is CCC(C)(C)NC(=O)[C@H](c1cccc(OC)c1)N(Cc1ccc(Cl)cc1)C(=O)CNC(=O)c1cccs1.

What is the InChIKey of N-[2-[(4-chlorophenyl)methyl-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is VYYNMMSCDHNUKZ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32ClN3O4S/c1-5-28(2,3)31-27(35)25(20-8-6-9-22(16-20)36-4)32(18-19-11-13-21(29)14-12-19)24(33)17-30-26(34)23-10-7-15-37-23/h6-16,25H,5,17-18H2,1-4H3,(H,30,34)(H,31,35)/t25-/m0/s1.

What are the key properties of N-[2-[(4-chlorophenyl)methyl-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide?

N-[2-[(4-chlorophenyl)methyl-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 542.10 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-chlorophenyl)methyl-[(1S)-1-(3-methoxyphenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 98108642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).