N-[2-(4-acetamido-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

C30H34N4O7S — CID 92533719

About N-[2-(4-acetamido-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide

N-[2-(4-acetamido-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 92533719) has the molecular formula C30H34N4O7S and a molecular weight of 594.69 g/mol. Its IUPAC name is N-[2-(4-acetamido-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-acetamido-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 92533719
• Molecular Formula: C30H34N4O7S
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.21
• IUPAC Name: N-[2-(4-acetamido-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide
• SMILES: COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(NC(C)=O)cc2)cc1OC
• InChI: InChI=1S/C30H34N4O7S/c1-19(35)33-21-9-11-22(12-10-21)34(27(36)18-32-29(37)26-7-5-15-42-26)28(30(38)31-17-23-6-4-14-41-23)20-8-13-24(39-2)25(16-20)40-3/h5,7-13,15-16,23,28H,4,6,14,17-18H2,1-3H3,(H,31,38)(H,32,37)(H,33,35)/t23-,28-/m1/s1
• InChIKey: WYRMLBOZVWODIY-QDPGVEIFSA-N
• XLogP: 3.52
• TPSA: 135.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-acetamido-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The IUPAC name of N-[2-(4-acetamido-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide (CID 92533719) is N-[2-(4-acetamido-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[2-(4-acetamido-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The canonical SMILES for N-[2-(4-acetamido-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is COc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(C(=O)CNC(=O)c2cccs2)c2ccc(NC(C)=O)cc2)cc1OC.

What is the InChIKey of N-[2-(4-acetamido-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

The InChIKey is WYRMLBOZVWODIY-QDPGVEIFSA-N. The full InChI is InChI=1S/C30H34N4O7S/c1-19(35)33-21-9-11-22(12-10-21)34(27(36)18-32-29(37)26-7-5-15-42-26)28(30(38)31-17-23-6-4-14-41-23)20-8-13-24(39-2)25(16-20)40-3/h5,7-13,15-16,23,28H,4,6,14,17-18H2,1-3H3,(H,31,38)(H,32,37)(H,33,35)/t23-,28-/m1/s1.

What are the key properties of N-[2-(4-acetamido-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide?

N-[2-(4-acetamido-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 594.69 g/mol, XLogP of 3.52, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-acetamido-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]anilino)-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 92533719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).