methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S,3R)-1-(3,4-dimethylcyclohexyl)-3-hydroxypentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

C30H48ClN3O5 — CID 70308745

About methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S,3R)-1-(3,4-dimethylcyclohexyl)-3-hydroxypentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S,3R)-1-(3,4-dimethylcyclohexyl)-3-hydroxypentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 70308745) has the molecular formula C30H48ClN3O5 and a molecular weight of 566.18 g/mol. Its IUPAC name is methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S,3R)-1-(3,4-dimethylcyclohexyl)-3-hydroxypentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S,3R)-1-(3,4-dimethylcyclohexyl)-3-hydroxypentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• PubChem CID: 70308745
• Molecular Formula: C30H48ClN3O5
• Molecular Weight: 566.18 g/mol
• Exact Mass: 565.33
• IUPAC Name: methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S,3R)-1-(3,4-dimethylcyclohexyl)-3-hydroxypentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• SMILES: CC[C@@H](O)[C@H](CC1CCC(C)C(C)C1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
• InChI: InChI=1S/C30H48ClN3O5/c1-5-27(35)26(17-22-12-11-20(2)21(3)16-22)33-29(36)34-14-7-9-24(19-34)28(23-8-6-10-25(31)18-23)39-15-13-32-30(37)38-4/h6,8,10,18,20-22,24,26-28,35H,5,7,9,11-17,19H2,1-4H3,(H,32,37)(H,33,36)/t20?,21?,22?,24-,26+,27-,28+/m1/s1
• InChIKey: KYIIYOSUYKECNE-GKCVSQNWSA-N
• XLogP: 5.78
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.18
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
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 methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S,3R)-1-(3,4-dimethylcyclohexyl)-3-hydroxypentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S,3R)-1-(3,4-dimethylcyclohexyl)-3-hydroxypentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 70308745) is methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S,3R)-1-(3,4-dimethylcyclohexyl)-3-hydroxypentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S,3R)-1-(3,4-dimethylcyclohexyl)-3-hydroxypentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S,3R)-1-(3,4-dimethylcyclohexyl)-3-hydroxypentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is CC[C@@H](O)[C@H](CC1CCC(C)C(C)C1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1.

What is the InChIKey of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S,3R)-1-(3,4-dimethylcyclohexyl)-3-hydroxypentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The InChIKey is KYIIYOSUYKECNE-GKCVSQNWSA-N. The full InChI is InChI=1S/C30H48ClN3O5/c1-5-27(35)26(17-22-12-11-20(2)21(3)16-22)33-29(36)34-14-7-9-24(19-34)28(23-8-6-10-25(31)18-23)39-15-13-32-30(37)38-4/h6,8,10,18,20-22,24,26-28,35H,5,7,9,11-17,19H2,1-4H3,(H,32,37)(H,33,36)/t20?,21?,22?,24-,26+,27-,28+/m1/s1.

What are the key properties of methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S,3R)-1-(3,4-dimethylcyclohexyl)-3-hydroxypentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S,3R)-1-(3,4-dimethylcyclohexyl)-3-hydroxypentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 566.18 g/mol, XLogP of 5.78, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S,3R)-1-(3,4-dimethylcyclohexyl)-3-hydroxypentan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 70308745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).