1-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-(3-phenylmethoxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

C37H50N4O5 — CID 68610193

About 1-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-(3-phenylmethoxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide

1-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-(3-phenylmethoxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (PubChem CID 68610193) has the molecular formula C37H50N4O5 and a molecular weight of 630.83 g/mol. Its IUPAC name is 1-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-(3-phenylmethoxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-(3-phenylmethoxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
• PubChem CID: 68610193
• Molecular Formula: C37H50N4O5
• Molecular Weight: 630.83 g/mol
• Exact Mass: 630.38
• IUPAC Name: 1-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-(3-phenylmethoxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cccc(OCc3ccccc3)c2)[C@H](O)CNCCC(C)C)c1
• InChI: InChI=1S/C37H50N4O5/c1-5-17-41(18-6-2)37(45)31-22-29(35(38)43)21-30(23-31)36(44)40-33(34(42)24-39-16-15-26(3)4)20-28-13-10-14-32(19-28)46-25-27-11-8-7-9-12-27/h7-14,19,21-23,26,33-34,39,42H,5-6,15-18,20,24-25H2,1-4H3,(H2,38,43)(H,40,44)/t33-,34+/m0/s1
• InChIKey: VZKXPIBGZVEAGT-SZAHLOSFSA-N
• XLogP: 4.96
• TPSA: 133.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.83
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-(3-phenylmethoxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The IUPAC name of 1-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-(3-phenylmethoxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (CID 68610193) is 1-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-(3-phenylmethoxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-(3-phenylmethoxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-(3-phenylmethoxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is CCCN(CCC)C(=O)c1cc(C(N)=O)cc(C(=O)N[C@@H](Cc2cccc(OCc3ccccc3)c2)[C@H](O)CNCCC(C)C)c1.

What is the InChIKey of 1-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-(3-phenylmethoxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The InChIKey is VZKXPIBGZVEAGT-SZAHLOSFSA-N. The full InChI is InChI=1S/C37H50N4O5/c1-5-17-41(18-6-2)37(45)31-22-29(35(38)43)21-30(23-31)36(44)40-33(34(42)24-39-16-15-26(3)4)20-28-13-10-14-32(19-28)46-25-27-11-8-7-9-12-27/h7-14,19,21-23,26,33-34,39,42H,5-6,15-18,20,24-25H2,1-4H3,(H2,38,43)(H,40,44)/t33-,34+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-(3-phenylmethoxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

1-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-(3-phenylmethoxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide has a molecular weight of 630.83 g/mol, XLogP of 4.96, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-(3-phenylmethoxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 68610193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).