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

C31H56N2O5 — CID 70044474

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

(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-2-(cyclopropylmethyl)-N'-(2-hydroxyethyl)butanediamide (PubChem CID 70044474) has the molecular formula C31H56N2O5 and a molecular weight of 536.80 g/mol. Its IUPAC name is (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-2-(cyclopropylmethyl)-N'-(2-hydroxyethyl)butanediamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-2-(cyclopropylmethyl)-N'-(2-hydroxyethyl)butanediamide
• PubChem CID: 70044474
• Molecular Formula: C31H56N2O5
• Molecular Weight: 536.80 g/mol
• Exact Mass: 536.42
• IUPAC Name: (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-2-(cyclopropylmethyl)-N'-(2-hydroxyethyl)butanediamide
• SMILES: CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CCO)CC1CCCCC1)CC1CC1
• InChI: InChI=1S/C31H56N2O5/c1-22(2)17-28(35)30(37)27(19-23-9-5-3-6-10-23)32-31(38)26(18-24-13-14-24)20-29(36)33(15-16-34)21-25-11-7-4-8-12-25/h22-28,30,34-35,37H,3-21H2,1-2H3,(H,32,38)/t26-,27+,28+,30-/m1/s1
• InChIKey: WKLRDYWKWRXKML-GPRIDDLASA-N
• XLogP: 4.42
• TPSA: 110.10 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	536.80
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-2-(cyclopropylmethyl)-N'-(2-hydroxyethyl)butanediamide (CID 70044474) is (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-2-(cyclopropylmethyl)-N'-(2-hydroxyethyl)butanediamide.

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

The canonical SMILES for (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-2-(cyclopropylmethyl)-N'-(2-hydroxyethyl)butanediamide is CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)N(CCO)CC1CCCCC1)CC1CC1.

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

The InChIKey is WKLRDYWKWRXKML-GPRIDDLASA-N. The full InChI is InChI=1S/C31H56N2O5/c1-22(2)17-28(35)30(37)27(19-23-9-5-3-6-10-23)32-31(38)26(18-24-13-14-24)20-29(36)33(15-16-34)21-25-11-7-4-8-12-25/h22-28,30,34-35,37H,3-21H2,1-2H3,(H,32,38)/t26-,27+,28+,30-/m1/s1.

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

(2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-2-(cyclopropylmethyl)-N'-(2-hydroxyethyl)butanediamide has a molecular weight of 536.80 g/mol, XLogP of 4.42, 16 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-N'-(cyclohexylmethyl)-2-(cyclopropylmethyl)-N'-(2-hydroxyethyl)butanediamide is sourced from PubChem (CID 70044474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).