N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide

C30H37N3O6S — CID 98109064

About N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 98109064) has the molecular formula C30H37N3O6S and a molecular weight of 567.71 g/mol. Its IUPAC name is N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 98109064
• Molecular Formula: C30H37N3O6S
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.24
• IUPAC Name: N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide
• SMILES: COc1cc([C@H](C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2cccc(C)c2C)cc(OC)c1OC
• InChI: InChI=1S/C30H37N3O6S/c1-18-11-9-12-21(19(18)2)33(25(34)17-31-28(35)24-13-10-14-40-24)26(29(36)32-30(3,4)5)20-15-22(37-6)27(39-8)23(16-20)38-7/h9-16,26H,17H2,1-8H3,(H,31,35)(H,32,36)/t26-/m1/s1
• InChIKey: NZWJKMBEEOWUGY-AREMUKBSSA-N
• XLogP: 4.81
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide (CID 98109064) is N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide is COc1cc([C@H](C(=O)NC(C)(C)C)N(C(=O)CNC(=O)c2cccs2)c2cccc(C)c2C)cc(OC)c1OC.

What is the InChIKey of N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is NZWJKMBEEOWUGY-AREMUKBSSA-N. The full InChI is InChI=1S/C30H37N3O6S/c1-18-11-9-12-21(19(18)2)33(25(34)17-31-28(35)24-13-10-14-40-24)26(29(36)32-30(3,4)5)20-15-22(37-6)27(39-8)23(16-20)38-7/h9-16,26H,17H2,1-8H3,(H,31,35)(H,32,36)/t26-/m1/s1.

What are the key properties of N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide?

N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 567.71 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(N-[(1R)-2-(tert-butylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-2,3-dimethylanilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 98109064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).