N'-benzyl-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-[(1-hydroxycyclohexyl)methyl]butanediamide

C36H58N2O5 — CID 54265405

About N'-benzyl-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-[(1-hydroxycyclohexyl)methyl]butanediamide

N'-benzyl-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-[(1-hydroxycyclohexyl)methyl]butanediamide (PubChem CID 54265405) has the molecular formula C36H58N2O5 and a molecular weight of 598.87 g/mol. Its IUPAC name is N'-benzyl-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-[(1-hydroxycyclohexyl)methyl]butanediamide.

Molecular Properties

• Compound Name: N'-benzyl-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-[(1-hydroxycyclohexyl)methyl]butanediamide
• PubChem CID: 54265405
• Molecular Formula: C36H58N2O5
• Molecular Weight: 598.87 g/mol
• Exact Mass: 598.43
• IUPAC Name: N'-benzyl-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-[(1-hydroxycyclohexyl)methyl]butanediamide
• SMILES: CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(CC1CC1)C(=O)CCC(=O)N(Cc1ccccc1)CC1(O)CCCCC1
• InChI: InChI=1S/C36H58N2O5/c1-27(2)22-32(39)35(42)31(23-28-12-6-3-7-13-28)38(25-30-16-17-30)34(41)19-18-33(40)37(24-29-14-8-4-9-15-29)26-36(43)20-10-5-11-21-36/h4,8-9,14-15,27-28,30-32,35,39,42-43H,3,5-7,10-13,16-26H2,1-2H3/t31-,32-,35+/m0/s1
• InChIKey: RGKAMDCPWJAUEG-IGVZRYHESA-N
• XLogP: 5.84
• TPSA: 101.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.87
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-[(1-hydroxycyclohexyl)methyl]butanediamide?

The IUPAC name of N'-benzyl-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-[(1-hydroxycyclohexyl)methyl]butanediamide (CID 54265405) is N'-benzyl-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-[(1-hydroxycyclohexyl)methyl]butanediamide.

What is the SMILES notation for N'-benzyl-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-[(1-hydroxycyclohexyl)methyl]butanediamide?

The canonical SMILES for N'-benzyl-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-[(1-hydroxycyclohexyl)methyl]butanediamide is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)N(CC1CC1)C(=O)CCC(=O)N(Cc1ccccc1)CC1(O)CCCCC1.

What is the InChIKey of N'-benzyl-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-[(1-hydroxycyclohexyl)methyl]butanediamide?

The InChIKey is RGKAMDCPWJAUEG-IGVZRYHESA-N. The full InChI is InChI=1S/C36H58N2O5/c1-27(2)22-32(39)35(42)31(23-28-12-6-3-7-13-28)38(25-30-16-17-30)34(41)19-18-33(40)37(24-29-14-8-4-9-15-29)26-36(43)20-10-5-11-21-36/h4,8-9,14-15,27-28,30-32,35,39,42-43H,3,5-7,10-13,16-26H2,1-2H3/t31-,32-,35+/m0/s1.

What are the key properties of N'-benzyl-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-[(1-hydroxycyclohexyl)methyl]butanediamide?

N'-benzyl-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-[(1-hydroxycyclohexyl)methyl]butanediamide has a molecular weight of 598.87 g/mol, XLogP of 5.84, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-benzyl-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N-(cyclopropylmethyl)-N'-[(1-hydroxycyclohexyl)methyl]butanediamide is sourced from PubChem (CID 54265405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).