(2R)-2-[[(2S)-2-amino-2-cyclohexyl-1-hydroxyethyl]amino]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylcyclohexyl]-3-methylbutan-1-ol

C27H49ClN2O2 — CID 143524635

About (2R)-2-[[(2S)-2-amino-2-cyclohexyl-1-hydroxyethyl]amino]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylcyclohexyl]-3-methylbutan-1-ol

(2R)-2-[[(2S)-2-amino-2-cyclohexyl-1-hydroxyethyl]amino]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylcyclohexyl]-3-methylbutan-1-ol (PubChem CID 143524635) has the molecular formula C27H49ClN2O2 and a molecular weight of 469.15 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-amino-2-cyclohexyl-1-hydroxyethyl]amino]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylcyclohexyl]-3-methylbutan-1-ol.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-amino-2-cyclohexyl-1-hydroxyethyl]amino]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylcyclohexyl]-3-methylbutan-1-ol
• PubChem CID: 143524635
• Molecular Formula: C27H49ClN2O2
• Molecular Weight: 469.15 g/mol
• Exact Mass: 468.35
• IUPAC Name: (2R)-2-[[(2S)-2-amino-2-cyclohexyl-1-hydroxyethyl]amino]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylcyclohexyl]-3-methylbutan-1-ol
• SMILES: CC(C)[C@@H](NC(O)[C@@H](N)C1CCCCC1)C(O)C1CCC(C2CC=C(Cl)CC2)C(C)(C)C1
• InChI: InChI=1S/C27H49ClN2O2/c1-17(2)24(30-26(32)23(29)19-8-6-5-7-9-19)25(31)20-12-15-22(27(3,4)16-20)18-10-13-21(28)14-11-18/h13,17-20,22-26,30-32H,5-12,14-16,29H2,1-4H3/t18?,20?,22?,23-,24+,25?,26?/m0/s1
• InChIKey: ADONXKCWUXJIRA-TXIMCPKUSA-N
• XLogP: 5.55
• TPSA: 78.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.15
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-amino-2-cyclohexyl-1-hydroxyethyl]amino]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylcyclohexyl]-3-methylbutan-1-ol?

The IUPAC name of (2R)-2-[[(2S)-2-amino-2-cyclohexyl-1-hydroxyethyl]amino]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylcyclohexyl]-3-methylbutan-1-ol (CID 143524635) is (2R)-2-[[(2S)-2-amino-2-cyclohexyl-1-hydroxyethyl]amino]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylcyclohexyl]-3-methylbutan-1-ol.

What is the SMILES notation for (2R)-2-[[(2S)-2-amino-2-cyclohexyl-1-hydroxyethyl]amino]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylcyclohexyl]-3-methylbutan-1-ol?

The canonical SMILES for (2R)-2-[[(2S)-2-amino-2-cyclohexyl-1-hydroxyethyl]amino]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylcyclohexyl]-3-methylbutan-1-ol is CC(C)[C@@H](NC(O)[C@@H](N)C1CCCCC1)C(O)C1CCC(C2CC=C(Cl)CC2)C(C)(C)C1.

What is the InChIKey of (2R)-2-[[(2S)-2-amino-2-cyclohexyl-1-hydroxyethyl]amino]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylcyclohexyl]-3-methylbutan-1-ol?

The InChIKey is ADONXKCWUXJIRA-TXIMCPKUSA-N. The full InChI is InChI=1S/C27H49ClN2O2/c1-17(2)24(30-26(32)23(29)19-8-6-5-7-9-19)25(31)20-12-15-22(27(3,4)16-20)18-10-13-21(28)14-11-18/h13,17-20,22-26,30-32H,5-12,14-16,29H2,1-4H3/t18?,20?,22?,23-,24+,25?,26?/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-amino-2-cyclohexyl-1-hydroxyethyl]amino]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylcyclohexyl]-3-methylbutan-1-ol?

(2R)-2-[[(2S)-2-amino-2-cyclohexyl-1-hydroxyethyl]amino]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylcyclohexyl]-3-methylbutan-1-ol has a molecular weight of 469.15 g/mol, XLogP of 5.55, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-amino-2-cyclohexyl-1-hydroxyethyl]amino]-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylcyclohexyl]-3-methylbutan-1-ol is sourced from PubChem (CID 143524635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).