N-(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)-N'-[2-(dimethylamino)-2-oxoethyl]-N'-(1-phenylethyl)-2-(1,3-thiazol-2-ylmethyl)butanediamide

C34H52N4O4S — CID 70076360

About N-(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)-N'-[2-(dimethylamino)-2-oxoethyl]-N'-(1-phenylethyl)-2-(1,3-thiazol-2-ylmethyl)butanediamide

N-(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)-N'-[2-(dimethylamino)-2-oxoethyl]-N'-(1-phenylethyl)-2-(1,3-thiazol-2-ylmethyl)butanediamide (PubChem CID 70076360) has the molecular formula C34H52N4O4S and a molecular weight of 612.88 g/mol. Its IUPAC name is N-(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)-N'-[2-(dimethylamino)-2-oxoethyl]-N'-(1-phenylethyl)-2-(1,3-thiazol-2-ylmethyl)butanediamide.

Molecular Properties

• Compound Name: N-(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)-N'-[2-(dimethylamino)-2-oxoethyl]-N'-(1-phenylethyl)-2-(1,3-thiazol-2-ylmethyl)butanediamide
• PubChem CID: 70076360
• Molecular Formula: C34H52N4O4S
• Molecular Weight: 612.88 g/mol
• Exact Mass: 612.37
• IUPAC Name: N-(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)-N'-[2-(dimethylamino)-2-oxoethyl]-N'-(1-phenylethyl)-2-(1,3-thiazol-2-ylmethyl)butanediamide
• SMILES: CC(C)CCC(O)C(CC1CCCCC1)NC(=O)C(CC(=O)N(CC(=O)N(C)C)C(C)c1ccccc1)Cc1nccs1
• InChI: InChI=1S/C34H52N4O4S/c1-24(2)16-17-30(39)29(20-26-12-8-6-9-13-26)36-34(42)28(21-31-35-18-19-43-31)22-32(40)38(23-33(41)37(4)5)25(3)27-14-10-7-11-15-27/h7,10-11,14-15,18-19,24-26,28-30,39H,6,8-9,12-13,16-17,20-23H2,1-5H3,(H,36,42)
• InChIKey: MSDNPORRGFDONF-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.88
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)-N'-[2-(dimethylamino)-2-oxoethyl]-N'-(1-phenylethyl)-2-(1,3-thiazol-2-ylmethyl)butanediamide?

The IUPAC name of N-(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)-N'-[2-(dimethylamino)-2-oxoethyl]-N'-(1-phenylethyl)-2-(1,3-thiazol-2-ylmethyl)butanediamide (CID 70076360) is N-(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)-N'-[2-(dimethylamino)-2-oxoethyl]-N'-(1-phenylethyl)-2-(1,3-thiazol-2-ylmethyl)butanediamide.

What is the SMILES notation for N-(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)-N'-[2-(dimethylamino)-2-oxoethyl]-N'-(1-phenylethyl)-2-(1,3-thiazol-2-ylmethyl)butanediamide?

The canonical SMILES for N-(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)-N'-[2-(dimethylamino)-2-oxoethyl]-N'-(1-phenylethyl)-2-(1,3-thiazol-2-ylmethyl)butanediamide is CC(C)CCC(O)C(CC1CCCCC1)NC(=O)C(CC(=O)N(CC(=O)N(C)C)C(C)c1ccccc1)Cc1nccs1.

What is the InChIKey of N-(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)-N'-[2-(dimethylamino)-2-oxoethyl]-N'-(1-phenylethyl)-2-(1,3-thiazol-2-ylmethyl)butanediamide?

The InChIKey is MSDNPORRGFDONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N4O4S/c1-24(2)16-17-30(39)29(20-26-12-8-6-9-13-26)36-34(42)28(21-31-35-18-19-43-31)22-32(40)38(23-33(41)37(4)5)25(3)27-14-10-7-11-15-27/h7,10-11,14-15,18-19,24-26,28-30,39H,6,8-9,12-13,16-17,20-23H2,1-5H3,(H,36,42).

What are the key properties of N-(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)-N'-[2-(dimethylamino)-2-oxoethyl]-N'-(1-phenylethyl)-2-(1,3-thiazol-2-ylmethyl)butanediamide?

N-(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)-N'-[2-(dimethylamino)-2-oxoethyl]-N'-(1-phenylethyl)-2-(1,3-thiazol-2-ylmethyl)butanediamide has a molecular weight of 612.88 g/mol, XLogP of 5.62, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl)-N'-[2-(dimethylamino)-2-oxoethyl]-N'-(1-phenylethyl)-2-(1,3-thiazol-2-ylmethyl)butanediamide is sourced from PubChem (CID 70076360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).