N-[2-(4-acetamido-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

C29H34N4O4S — CID 98108910

About N-[2-(4-acetamido-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(4-acetamido-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 98108910) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is N-[2-(4-acetamido-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-acetamido-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 98108910
• Molecular Formula: C29H34N4O4S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.23
• IUPAC Name: N-[2-(4-acetamido-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• SMILES: CCC(C)(C)NC(=O)[C@H](c1ccc(C)cc1)N(C(=O)CNC(=O)c1cccs1)c1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C29H34N4O4S/c1-6-29(4,5)32-28(37)26(21-11-9-19(2)10-12-21)33(23-15-13-22(14-16-23)31-20(3)34)25(35)18-30-27(36)24-8-7-17-38-24/h7-17,26H,6,18H2,1-5H3,(H,30,36)(H,31,34)(H,32,37)/t26-/m0/s1
• InChIKey: ZAMLVFPXCAXBGT-SANMLTNESA-N
• XLogP: 4.82
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetamido-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-(4-acetamido-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (CID 98108910) is N-[2-(4-acetamido-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-(4-acetamido-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-(4-acetamido-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is CCC(C)(C)NC(=O)[C@H](c1ccc(C)cc1)N(C(=O)CNC(=O)c1cccs1)c1ccc(NC(C)=O)cc1.

What is the InChIKey of N-[2-(4-acetamido-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is ZAMLVFPXCAXBGT-SANMLTNESA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-6-29(4,5)32-28(37)26(21-11-9-19(2)10-12-21)33(23-15-13-22(14-16-23)31-20(3)34)25(35)18-30-27(36)24-8-7-17-38-24/h7-17,26H,6,18H2,1-5H3,(H,30,36)(H,31,34)(H,32,37)/t26-/m0/s1.

What are the key properties of N-[2-(4-acetamido-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

N-[2-(4-acetamido-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 534.68 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-acetamido-N-[(1S)-2-(2-methylbutan-2-ylamino)-1-(4-methylphenyl)-2-oxoethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 98108910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).