tert-butyl N-[(3R,5S,6R,8S)-8-(benzylcarbamoyl)-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate

C37H58N2O7 — CID 67089692

About tert-butyl N-[(3R,5S,6R,8S)-8-(benzylcarbamoyl)-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate

tert-butyl N-[(3R,5S,6R,8S)-8-(benzylcarbamoyl)-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate (PubChem CID 67089692) has the molecular formula C37H58N2O7 and a molecular weight of 642.88 g/mol. Its IUPAC name is tert-butyl N-[(3R,5S,6R,8S)-8-(benzylcarbamoyl)-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R,5S,6R,8S)-8-(benzylcarbamoyl)-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
• PubChem CID: 67089692
• Molecular Formula: C37H58N2O7
• Molecular Weight: 642.88 g/mol
• Exact Mass: 642.42
• IUPAC Name: tert-butyl N-[(3R,5S,6R,8S)-8-(benzylcarbamoyl)-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
• SMILES: COCCCOc1cc(C[C@H](C[C@H](NC(=O)OC(C)(C)C)[C@H](O)C[C@H](C(=O)NCc2ccccc2)C(C)C)C(C)C)ccc1OC
• InChI: InChI=1S/C37H58N2O7/c1-25(2)29(20-28-16-17-33(44-9)34(21-28)45-19-13-18-43-8)22-31(39-36(42)46-37(5,6)7)32(40)23-30(26(3)4)35(41)38-24-27-14-11-10-12-15-27/h10-12,14-17,21,25-26,29-32,40H,13,18-20,22-24H2,1-9H3,(H,38,41)(H,39,42)/t29-,30+,31+,32-/m1/s1
• InChIKey: WEORHVFYSCVICQ-OKDNLZPVSA-N
• XLogP: 6.55
• TPSA: 115.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.88
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
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-[(3R,5S,6R,8S)-8-(benzylcarbamoyl)-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R,5S,6R,8S)-8-(benzylcarbamoyl)-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate (CID 67089692) is tert-butyl N-[(3R,5S,6R,8S)-8-(benzylcarbamoyl)-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R,5S,6R,8S)-8-(benzylcarbamoyl)-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R,5S,6R,8S)-8-(benzylcarbamoyl)-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate is COCCCOc1cc(C[C@H](C[C@H](NC(=O)OC(C)(C)C)[C@H](O)C[C@H](C(=O)NCc2ccccc2)C(C)C)C(C)C)ccc1OC.

What is the InChIKey of tert-butyl N-[(3R,5S,6R,8S)-8-(benzylcarbamoyl)-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate?

The InChIKey is WEORHVFYSCVICQ-OKDNLZPVSA-N. The full InChI is InChI=1S/C37H58N2O7/c1-25(2)29(20-28-16-17-33(44-9)34(21-28)45-19-13-18-43-8)22-31(39-36(42)46-37(5,6)7)32(40)23-30(26(3)4)35(41)38-24-27-14-11-10-12-15-27/h10-12,14-17,21,25-26,29-32,40H,13,18-20,22-24H2,1-9H3,(H,38,41)(H,39,42)/t29-,30+,31+,32-/m1/s1.

What are the key properties of tert-butyl N-[(3R,5S,6R,8S)-8-(benzylcarbamoyl)-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate?

tert-butyl N-[(3R,5S,6R,8S)-8-(benzylcarbamoyl)-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate has a molecular weight of 642.88 g/mol, XLogP of 6.55, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R,5S,6R,8S)-8-(benzylcarbamoyl)-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate is sourced from PubChem (CID 67089692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).