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

C32H39N3O6S — CID 98108755

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

N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 98108755) has the molecular formula C32H39N3O6S and a molecular weight of 593.75 g/mol. Its IUPAC name is N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide
• PubChem CID: 98108755
• Molecular Formula: C32H39N3O6S
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.26
• IUPAC Name: N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide
• SMILES: CC[C@@H](C)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1
• InChI: InChI=1S/C32H39N3O6S/c1-5-21(2)22-10-13-24(14-11-22)35(29(36)20-34-31(37)28-9-7-17-42-28)30(32(38)33-19-25-8-6-16-41-25)23-12-15-26(39-3)27(18-23)40-4/h7,9-15,17-18,21,25,30H,5-6,8,16,19-20H2,1-4H3,(H,33,38)(H,34,37)/t21-,25+,30-/m1/s1
• InChIKey: JALMFABHNXJTFG-WKJRGHSNSA-N
• XLogP: 5.08
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide (CID 98108755) is N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide is CC[C@@H](C)c1ccc(N(C(=O)CNC(=O)c2cccs2)[C@@H](C(=O)NC[C@@H]2CCCO2)c2ccc(OC)c(OC)c2)cc1.

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

The InChIKey is JALMFABHNXJTFG-WKJRGHSNSA-N. The full InChI is InChI=1S/C32H39N3O6S/c1-5-21(2)22-10-13-24(14-11-22)35(29(36)20-34-31(37)28-9-7-17-42-28)30(32(38)33-19-25-8-6-16-41-25)23-12-15-26(39-3)27(18-23)40-4/h7,9-15,17-18,21,25,30H,5-6,8,16,19-20H2,1-4H3,(H,33,38)(H,34,37)/t21-,25+,30-/m1/s1.

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

N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 593.75 g/mol, XLogP of 5.08, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2R)-butan-2-yl]-N-[(1R)-1-(3,4-dimethoxyphenyl)-2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]anilino]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 98108755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).