5-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-2-N-[(1R)-1-[(4-methoxyphenyl)-methylcarbamoyl]-2-phenylcyclopropyl]thiophene-2,5-dicarboxamide

C41H40N4O6S — CID 145175889

About 5-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-2-N-[(1R)-1-[(4-methoxyphenyl)-methylcarbamoyl]-2-phenylcyclopropyl]thiophene-2,5-dicarboxamide

5-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-2-N-[(1R)-1-[(4-methoxyphenyl)-methylcarbamoyl]-2-phenylcyclopropyl]thiophene-2,5-dicarboxamide (PubChem CID 145175889) has the molecular formula C41H40N4O6S and a molecular weight of 716.86 g/mol. Its IUPAC name is 5-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-2-N-[(1R)-1-[(4-methoxyphenyl)-methylcarbamoyl]-2-phenylcyclopropyl]thiophene-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-2-N-[(1R)-1-[(4-methoxyphenyl)-methylcarbamoyl]-2-phenylcyclopropyl]thiophene-2,5-dicarboxamide
• PubChem CID: 145175889
• Molecular Formula: C41H40N4O6S
• Molecular Weight: 716.86 g/mol
• Exact Mass: 716.27
• IUPAC Name: 5-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-2-N-[(1R)-1-[(4-methoxyphenyl)-methylcarbamoyl]-2-phenylcyclopropyl]thiophene-2,5-dicarboxamide
• SMILES: COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C(=O)N[C@]3(C(=O)N(C)c4ccc(OC)cc4)CC3c3ccccc3)s2)cc1
• InChI: InChI=1S/C41H40N4O6S/c1-44(29-15-19-31(50-3)20-16-29)39(48)34(25-27-11-7-5-8-12-27)42-37(46)35-23-24-36(52-35)38(47)43-41(26-33(41)28-13-9-6-10-14-28)40(49)45(2)30-17-21-32(51-4)22-18-30/h5-24,33-34H,25-26H2,1-4H3,(H,42,46)(H,43,47)/t33?,34-,41+/m0/s1
• InChIKey: IIQLQEISFGFELC-OCQSLRTMSA-N
• XLogP: 6.09
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.86
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-2-N-[(1R)-1-[(4-methoxyphenyl)-methylcarbamoyl]-2-phenylcyclopropyl]thiophene-2,5-dicarboxamide?

The IUPAC name of 5-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-2-N-[(1R)-1-[(4-methoxyphenyl)-methylcarbamoyl]-2-phenylcyclopropyl]thiophene-2,5-dicarboxamide (CID 145175889) is 5-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-2-N-[(1R)-1-[(4-methoxyphenyl)-methylcarbamoyl]-2-phenylcyclopropyl]thiophene-2,5-dicarboxamide.

What is the SMILES notation for 5-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-2-N-[(1R)-1-[(4-methoxyphenyl)-methylcarbamoyl]-2-phenylcyclopropyl]thiophene-2,5-dicarboxamide?

The canonical SMILES for 5-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-2-N-[(1R)-1-[(4-methoxyphenyl)-methylcarbamoyl]-2-phenylcyclopropyl]thiophene-2,5-dicarboxamide is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(C(=O)N[C@]3(C(=O)N(C)c4ccc(OC)cc4)CC3c3ccccc3)s2)cc1.

What is the InChIKey of 5-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-2-N-[(1R)-1-[(4-methoxyphenyl)-methylcarbamoyl]-2-phenylcyclopropyl]thiophene-2,5-dicarboxamide?

The InChIKey is IIQLQEISFGFELC-OCQSLRTMSA-N. The full InChI is InChI=1S/C41H40N4O6S/c1-44(29-15-19-31(50-3)20-16-29)39(48)34(25-27-11-7-5-8-12-27)42-37(46)35-23-24-36(52-35)38(47)43-41(26-33(41)28-13-9-6-10-14-28)40(49)45(2)30-17-21-32(51-4)22-18-30/h5-24,33-34H,25-26H2,1-4H3,(H,42,46)(H,43,47)/t33?,34-,41+/m0/s1.

What are the key properties of 5-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-2-N-[(1R)-1-[(4-methoxyphenyl)-methylcarbamoyl]-2-phenylcyclopropyl]thiophene-2,5-dicarboxamide?

5-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-2-N-[(1R)-1-[(4-methoxyphenyl)-methylcarbamoyl]-2-phenylcyclopropyl]thiophene-2,5-dicarboxamide has a molecular weight of 716.86 g/mol, XLogP of 6.09, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]-2-N-[(1R)-1-[(4-methoxyphenyl)-methylcarbamoyl]-2-phenylcyclopropyl]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 145175889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).