1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(thiophene-2-carbonylamino)benzene-1,3-dicarboxamide

C37H44N4O5S — CID 68606862

About 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(thiophene-2-carbonylamino)benzene-1,3-dicarboxamide

1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(thiophene-2-carbonylamino)benzene-1,3-dicarboxamide (PubChem CID 68606862) has the molecular formula C37H44N4O5S and a molecular weight of 656.85 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(thiophene-2-carbonylamino)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(thiophene-2-carbonylamino)benzene-1,3-dicarboxamide
• PubChem CID: 68606862
• Molecular Formula: C37H44N4O5S
• Molecular Weight: 656.85 g/mol
• Exact Mass: 656.30
• IUPAC Name: 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(thiophene-2-carbonylamino)benzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(NC(=O)c2cccs2)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c1
• InChI: InChI=1S/C37H44N4O5S/c1-4-16-41(17-5-2)37(45)29-21-28(22-30(23-29)39-36(44)34-15-10-18-47-34)35(43)40-32(20-26-11-7-6-8-12-26)33(42)25-38-24-27-13-9-14-31(19-27)46-3/h6-15,18-19,21-23,32-33,38,42H,4-5,16-17,20,24-25H2,1-3H3,(H,39,44)(H,40,43)/t32-,33+/m0/s1
• InChIKey: HWTNQJSDXLORKE-JHOUSYSJSA-N
• XLogP: 5.76
• TPSA: 120.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.85
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(thiophene-2-carbonylamino)benzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(thiophene-2-carbonylamino)benzene-1,3-dicarboxamide (CID 68606862) is 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(thiophene-2-carbonylamino)benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(thiophene-2-carbonylamino)benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(thiophene-2-carbonylamino)benzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(NC(=O)c2cccs2)cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c1.

What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(thiophene-2-carbonylamino)benzene-1,3-dicarboxamide?

The InChIKey is HWTNQJSDXLORKE-JHOUSYSJSA-N. The full InChI is InChI=1S/C37H44N4O5S/c1-4-16-41(17-5-2)37(45)29-21-28(22-30(23-29)39-36(44)34-15-10-18-47-34)35(43)40-32(20-26-11-7-6-8-12-26)33(42)25-38-24-27-13-9-14-31(19-27)46-3/h6-15,18-19,21-23,32-33,38,42H,4-5,16-17,20,24-25H2,1-3H3,(H,39,44)(H,40,43)/t32-,33+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(thiophene-2-carbonylamino)benzene-1,3-dicarboxamide?

1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(thiophene-2-carbonylamino)benzene-1,3-dicarboxamide has a molecular weight of 656.85 g/mol, XLogP of 5.76, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropyl-5-(thiophene-2-carbonylamino)benzene-1,3-dicarboxamide is sourced from PubChem (CID 68606862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).