tert-butyl N-[(6R)-6-hydroxy-3-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-2,9-dimethyl-8-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]decan-5-yl]carbamate

C36H62N4O8 — CID 70001740

About tert-butyl N-[(6R)-6-hydroxy-3-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-2,9-dimethyl-8-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]decan-5-yl]carbamate

tert-butyl N-[(6R)-6-hydroxy-3-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-2,9-dimethyl-8-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]decan-5-yl]carbamate (PubChem CID 70001740) has the molecular formula C36H62N4O8 and a molecular weight of 678.91 g/mol. Its IUPAC name is tert-butyl N-[(6R)-6-hydroxy-3-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-2,9-dimethyl-8-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]decan-5-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(6R)-6-hydroxy-3-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-2,9-dimethyl-8-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]decan-5-yl]carbamate
• PubChem CID: 70001740
• Molecular Formula: C36H62N4O8
• Molecular Weight: 678.91 g/mol
• Exact Mass: 678.46
• IUPAC Name: tert-butyl N-[(6R)-6-hydroxy-3-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-2,9-dimethyl-8-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]decan-5-yl]carbamate
• SMILES: CNC(=O)C(C)CNC(=O)C(C[C@@H](O)C(CC(CNC(=O)c1ccccc1OCCCCOC)C(C)C)NC(=O)OC(C)(C)C)C(C)C
• InChI: InChI=1S/C36H62N4O8/c1-23(2)26(22-39-33(43)27-15-11-12-16-31(27)47-18-14-13-17-46-10)19-29(40-35(45)48-36(6,7)8)30(41)20-28(24(3)4)34(44)38-21-25(5)32(42)37-9/h11-12,15-16,23-26,28-30,41H,13-14,17-22H2,1-10H3,(H,37,42)(H,38,44)(H,39,43)(H,40,45)/t25?,26?,28?,29?,30-/m1/s1
• InChIKey: YOSCXZDDLNQIDO-BGMVHIAYSA-N
• XLogP: 4.30
• TPSA: 164.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.91
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[(6R)-6-hydroxy-3-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-2,9-dimethyl-8-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]decan-5-yl]carbamate?

The IUPAC name of tert-butyl N-[(6R)-6-hydroxy-3-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-2,9-dimethyl-8-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]decan-5-yl]carbamate (CID 70001740) is tert-butyl N-[(6R)-6-hydroxy-3-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-2,9-dimethyl-8-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]decan-5-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(6R)-6-hydroxy-3-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-2,9-dimethyl-8-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]decan-5-yl]carbamate?

The canonical SMILES for tert-butyl N-[(6R)-6-hydroxy-3-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-2,9-dimethyl-8-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]decan-5-yl]carbamate is CNC(=O)C(C)CNC(=O)C(C[C@@H](O)C(CC(CNC(=O)c1ccccc1OCCCCOC)C(C)C)NC(=O)OC(C)(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[(6R)-6-hydroxy-3-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-2,9-dimethyl-8-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]decan-5-yl]carbamate?

The InChIKey is YOSCXZDDLNQIDO-BGMVHIAYSA-N. The full InChI is InChI=1S/C36H62N4O8/c1-23(2)26(22-39-33(43)27-15-11-12-16-31(27)47-18-14-13-17-46-10)19-29(40-35(45)48-36(6,7)8)30(41)20-28(24(3)4)34(44)38-21-25(5)32(42)37-9/h11-12,15-16,23-26,28-30,41H,13-14,17-22H2,1-10H3,(H,37,42)(H,38,44)(H,39,43)(H,40,45)/t25?,26?,28?,29?,30-/m1/s1.

What are the key properties of tert-butyl N-[(6R)-6-hydroxy-3-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-2,9-dimethyl-8-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]decan-5-yl]carbamate?

tert-butyl N-[(6R)-6-hydroxy-3-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-2,9-dimethyl-8-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]decan-5-yl]carbamate has a molecular weight of 678.91 g/mol, XLogP of 4.30, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(6R)-6-hydroxy-3-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-2,9-dimethyl-8-[[2-methyl-3-(methylamino)-3-oxopropyl]carbamoyl]decan-5-yl]carbamate is sourced from PubChem (CID 70001740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).