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

C30H50N4O4 — CID 68610785

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

1-N-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (PubChem CID 68610785) has the molecular formula C30H50N4O4 and a molecular weight of 530.75 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
• PubChem CID: 68610785
• Molecular Formula: C30H50N4O4
• Molecular Weight: 530.75 g/mol
• Exact Mass: 530.38
• IUPAC Name: 1-N-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)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](CC2CCCCC2)[C@H](O)CNCCC(C)C)c1
• InChI: InChI=1S/C30H50N4O4/c1-5-14-34(15-6-2)30(38)25-18-23(28(31)36)17-24(19-25)29(37)33-26(16-22-10-8-7-9-11-22)27(35)20-32-13-12-21(3)4/h17-19,21-22,26-27,32,35H,5-16,20H2,1-4H3,(H2,31,36)(H,33,37)/t26-,27+/m0/s1
• InChIKey: MMPPYZSOGDAUHP-RRPNLBNLSA-N
• XLogP: 4.11
• TPSA: 124.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.75
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide?

The IUPAC name of 1-N-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide (CID 68610785) is 1-N-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide.

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

The canonical SMILES for 1-N-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)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](CC2CCCCC2)[C@H](O)CNCCC(C)C)c1.

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

The InChIKey is MMPPYZSOGDAUHP-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H50N4O4/c1-5-14-34(15-6-2)30(38)25-18-23(28(31)36)17-24(19-25)29(37)33-26(16-22-10-8-7-9-11-22)27(35)20-32-13-12-21(3)4/h17-19,21-22,26-27,32,35H,5-16,20H2,1-4H3,(H2,31,36)(H,33,37)/t26-,27+/m0/s1.

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

1-N-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide has a molecular weight of 530.75 g/mol, XLogP of 4.11, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-1-cyclohexyl-3-hydroxy-4-(3-methylbutylamino)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide is sourced from PubChem (CID 68610785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).