5-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N,1-N,3-N,3-N-tetrapropylbenzene-1,3,5-tricarboxamide

C41H58N4O5 — CID 155521302

About 5-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N,1-N,3-N,3-N-tetrapropylbenzene-1,3,5-tricarboxamide

5-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N,1-N,3-N,3-N-tetrapropylbenzene-1,3,5-tricarboxamide (PubChem CID 155521302) has the molecular formula C41H58N4O5 and a molecular weight of 686.94 g/mol. Its IUPAC name is 5-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N,1-N,3-N,3-N-tetrapropylbenzene-1,3,5-tricarboxamide.

Molecular Properties

• Compound Name: 5-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N,1-N,3-N,3-N-tetrapropylbenzene-1,3,5-tricarboxamide
• PubChem CID: 155521302
• Molecular Formula: C41H58N4O5
• Molecular Weight: 686.94 g/mol
• Exact Mass: 686.44
• IUPAC Name: 5-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N,1-N,3-N,3-N-tetrapropylbenzene-1,3,5-tricarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(C(=O)N(CCC)CCC)c1
• InChI: InChI=1S/C41H58N4O5/c1-8-20-44(21-9-2)39(48)32-25-31(26-33(27-32)40(49)45(22-10-3)23-11-4)38(47)43-36(24-30-16-13-12-14-17-30)37(46)29-42-41(5,6)34-18-15-19-35(28-34)50-7/h12-19,25-28,36-37,42,46H,8-11,20-24,29H2,1-7H3,(H,43,47)/t36-,37+/m0/s1
• InChIKey: BQFXWLYPYJMHKI-PQQNNWGCSA-N
• XLogP: 6.45
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.94
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N,1-N,3-N,3-N-tetrapropylbenzene-1,3,5-tricarboxamide?

The IUPAC name of 5-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N,1-N,3-N,3-N-tetrapropylbenzene-1,3,5-tricarboxamide (CID 155521302) is 5-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N,1-N,3-N,3-N-tetrapropylbenzene-1,3,5-tricarboxamide.

What is the SMILES notation for 5-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N,1-N,3-N,3-N-tetrapropylbenzene-1,3,5-tricarboxamide?

The canonical SMILES for 5-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N,1-N,3-N,3-N-tetrapropylbenzene-1,3,5-tricarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)(C)c2cccc(OC)c2)cc(C(=O)N(CCC)CCC)c1.

What is the InChIKey of 5-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N,1-N,3-N,3-N-tetrapropylbenzene-1,3,5-tricarboxamide?

The InChIKey is BQFXWLYPYJMHKI-PQQNNWGCSA-N. The full InChI is InChI=1S/C41H58N4O5/c1-8-20-44(21-9-2)39(48)32-25-31(26-33(27-32)40(49)45(22-10-3)23-11-4)38(47)43-36(24-30-16-13-12-14-17-30)37(46)29-42-41(5,6)34-18-15-19-35(28-34)50-7/h12-19,25-28,36-37,42,46H,8-11,20-24,29H2,1-7H3,(H,43,47)/t36-,37+/m0/s1.

What are the key properties of 5-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N,1-N,3-N,3-N-tetrapropylbenzene-1,3,5-tricarboxamide?

5-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N,1-N,3-N,3-N-tetrapropylbenzene-1,3,5-tricarboxamide has a molecular weight of 686.94 g/mol, XLogP of 6.45, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-1-N,1-N,3-N,3-N-tetrapropylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 155521302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).