tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-6-hydroxy-3-[[[2-[2-(4-methoxypiperidin-1-yl)ethyl]benzoyl]amino]methyl]-2,9-dimethyldecan-5-yl]carbamate

C38H66N4O6 — CID 56982946

About tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-6-hydroxy-3-[[[2-[2-(4-methoxypiperidin-1-yl)ethyl]benzoyl]amino]methyl]-2,9-dimethyldecan-5-yl]carbamate

tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-6-hydroxy-3-[[[2-[2-(4-methoxypiperidin-1-yl)ethyl]benzoyl]amino]methyl]-2,9-dimethyldecan-5-yl]carbamate (PubChem CID 56982946) has the molecular formula C38H66N4O6 and a molecular weight of 674.97 g/mol. Its IUPAC name is tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-6-hydroxy-3-[[[2-[2-(4-methoxypiperidin-1-yl)ethyl]benzoyl]amino]methyl]-2,9-dimethyldecan-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-6-hydroxy-3-[[[2-[2-(4-methoxypiperidin-1-yl)ethyl]benzoyl]amino]methyl]-2,9-dimethyldecan-5-yl]carbamate
• PubChem CID: 56982946
• Molecular Formula: C38H66N4O6
• Molecular Weight: 674.97 g/mol
• Exact Mass: 674.50
• IUPAC Name: tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-6-hydroxy-3-[[[2-[2-(4-methoxypiperidin-1-yl)ethyl]benzoyl]amino]methyl]-2,9-dimethyldecan-5-yl]carbamate
• SMILES: CCCCNC(=O)[C@@H](C[C@H](O)[C@H](C[C@H](CNC(=O)c1ccccc1CCN1CCC(OC)CC1)C(C)C)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C38H66N4O6/c1-10-11-19-39-36(45)32(27(4)5)24-34(43)33(41-37(46)48-38(6,7)8)23-29(26(2)3)25-40-35(44)31-15-13-12-14-28(31)16-20-42-21-17-30(47-9)18-22-42/h12-15,26-27,29-30,32-34,43H,10-11,16-25H2,1-9H3,(H,39,45)(H,40,44)(H,41,46)/t29-,32+,33+,34+/m1/s1
• InChIKey: CIWTYKQFOBMYNR-HOWKLTHKSA-N
• XLogP: 5.56
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.97
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-6-hydroxy-3-[[[2-[2-(4-methoxypiperidin-1-yl)ethyl]benzoyl]amino]methyl]-2,9-dimethyldecan-5-yl]carbamate?

The IUPAC name of tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-6-hydroxy-3-[[[2-[2-(4-methoxypiperidin-1-yl)ethyl]benzoyl]amino]methyl]-2,9-dimethyldecan-5-yl]carbamate (CID 56982946) is tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-6-hydroxy-3-[[[2-[2-(4-methoxypiperidin-1-yl)ethyl]benzoyl]amino]methyl]-2,9-dimethyldecan-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-6-hydroxy-3-[[[2-[2-(4-methoxypiperidin-1-yl)ethyl]benzoyl]amino]methyl]-2,9-dimethyldecan-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-6-hydroxy-3-[[[2-[2-(4-methoxypiperidin-1-yl)ethyl]benzoyl]amino]methyl]-2,9-dimethyldecan-5-yl]carbamate is CCCCNC(=O)[C@@H](C[C@H](O)[C@H](C[C@H](CNC(=O)c1ccccc1CCN1CCC(OC)CC1)C(C)C)NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-6-hydroxy-3-[[[2-[2-(4-methoxypiperidin-1-yl)ethyl]benzoyl]amino]methyl]-2,9-dimethyldecan-5-yl]carbamate?

The InChIKey is CIWTYKQFOBMYNR-HOWKLTHKSA-N. The full InChI is InChI=1S/C38H66N4O6/c1-10-11-19-39-36(45)32(27(4)5)24-34(43)33(41-37(46)48-38(6,7)8)23-29(26(2)3)25-40-35(44)31-15-13-12-14-28(31)16-20-42-21-17-30(47-9)18-22-42/h12-15,26-27,29-30,32-34,43H,10-11,16-25H2,1-9H3,(H,39,45)(H,40,44)(H,41,46)/t29-,32+,33+,34+/m1/s1.

What are the key properties of tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-6-hydroxy-3-[[[2-[2-(4-methoxypiperidin-1-yl)ethyl]benzoyl]amino]methyl]-2,9-dimethyldecan-5-yl]carbamate?

tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-6-hydroxy-3-[[[2-[2-(4-methoxypiperidin-1-yl)ethyl]benzoyl]amino]methyl]-2,9-dimethyldecan-5-yl]carbamate has a molecular weight of 674.97 g/mol, XLogP of 5.56, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,5S,6S,8S)-8-(butylcarbamoyl)-6-hydroxy-3-[[[2-[2-(4-methoxypiperidin-1-yl)ethyl]benzoyl]amino]methyl]-2,9-dimethyldecan-5-yl]carbamate is sourced from PubChem (CID 56982946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).