methyl N-[2-[(3-chlorophenyl)-[1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(pentylcarbamoyl)heptan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

C37H61ClN4O6 — CID 23729048

About methyl N-[2-[(3-chlorophenyl)-[1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(pentylcarbamoyl)heptan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

methyl N-[2-[(3-chlorophenyl)-[1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(pentylcarbamoyl)heptan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 23729048) has the molecular formula C37H61ClN4O6 and a molecular weight of 693.37 g/mol. Its IUPAC name is methyl N-[2-[(3-chlorophenyl)-[1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(pentylcarbamoyl)heptan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(3-chlorophenyl)-[1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(pentylcarbamoyl)heptan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• PubChem CID: 23729048
• Molecular Formula: C37H61ClN4O6
• Molecular Weight: 693.37 g/mol
• Exact Mass: 692.43
• IUPAC Name: methyl N-[2-[(3-chlorophenyl)-[1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(pentylcarbamoyl)heptan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• SMILES: CCCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)N1CCCC(C(OCCNC(=O)OC)c2cccc(Cl)c2)C1)C(C)C
• InChI: InChI=1S/C37H61ClN4O6/c1-5-6-10-18-39-35(44)31(26(2)3)24-33(43)32(22-27-13-8-7-9-14-27)41-36(45)42-20-12-16-29(25-42)34(28-15-11-17-30(38)23-28)48-21-19-40-37(46)47-4/h11,15,17,23,26-27,29,31-34,43H,5-10,12-14,16,18-22,24-25H2,1-4H3,(H,39,44)(H,40,46)(H,41,45)/t29?,31-,32-,33-,34?/m0/s1
• InChIKey: BRBFBYWIPRCDQO-KTEVUSMMSA-N
• XLogP: 6.84
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.37
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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-[(3-chlorophenyl)-[1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(pentylcarbamoyl)heptan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(3-chlorophenyl)-[1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(pentylcarbamoyl)heptan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 23729048) is methyl N-[2-[(3-chlorophenyl)-[1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(pentylcarbamoyl)heptan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(3-chlorophenyl)-[1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(pentylcarbamoyl)heptan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[(3-chlorophenyl)-[1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(pentylcarbamoyl)heptan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is CCCCCNC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)N1CCCC(C(OCCNC(=O)OC)c2cccc(Cl)c2)C1)C(C)C.

What is the InChIKey of methyl N-[2-[(3-chlorophenyl)-[1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(pentylcarbamoyl)heptan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The InChIKey is BRBFBYWIPRCDQO-KTEVUSMMSA-N. The full InChI is InChI=1S/C37H61ClN4O6/c1-5-6-10-18-39-35(44)31(26(2)3)24-33(43)32(22-27-13-8-7-9-14-27)41-36(45)42-20-12-16-29(25-42)34(28-15-11-17-30(38)23-28)48-21-19-40-37(46)47-4/h11,15,17,23,26-27,29,31-34,43H,5-10,12-14,16,18-22,24-25H2,1-4H3,(H,39,44)(H,40,46)(H,41,45)/t29?,31-,32-,33-,34?/m0/s1.

What are the key properties of methyl N-[2-[(3-chlorophenyl)-[1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(pentylcarbamoyl)heptan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

methyl N-[2-[(3-chlorophenyl)-[1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(pentylcarbamoyl)heptan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 693.37 g/mol, XLogP of 6.84, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(3-chlorophenyl)-[1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(pentylcarbamoyl)heptan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 23729048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).