tert-butyl N-[12-amino-7-hydroxy-11-[[2-(3-methoxypropoxy)benzoyl]amino]-12-oxo-5,10-di(propan-2-yl)dodecyl]carbamate

C34H59N3O7 — CID 67715560

About tert-butyl N-[12-amino-7-hydroxy-11-[[2-(3-methoxypropoxy)benzoyl]amino]-12-oxo-5,10-di(propan-2-yl)dodecyl]carbamate

tert-butyl N-[12-amino-7-hydroxy-11-[[2-(3-methoxypropoxy)benzoyl]amino]-12-oxo-5,10-di(propan-2-yl)dodecyl]carbamate (PubChem CID 67715560) has the molecular formula C34H59N3O7 and a molecular weight of 621.86 g/mol. Its IUPAC name is tert-butyl N-[12-amino-7-hydroxy-11-[[2-(3-methoxypropoxy)benzoyl]amino]-12-oxo-5,10-di(propan-2-yl)dodecyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[12-amino-7-hydroxy-11-[[2-(3-methoxypropoxy)benzoyl]amino]-12-oxo-5,10-di(propan-2-yl)dodecyl]carbamate
• PubChem CID: 67715560
• Molecular Formula: C34H59N3O7
• Molecular Weight: 621.86 g/mol
• Exact Mass: 621.44
• IUPAC Name: tert-butyl N-[12-amino-7-hydroxy-11-[[2-(3-methoxypropoxy)benzoyl]amino]-12-oxo-5,10-di(propan-2-yl)dodecyl]carbamate
• SMILES: COCCCOc1ccccc1C(=O)NC(C(N)=O)C(CCC(O)CC(CCCCNC(=O)OC(C)(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C34H59N3O7/c1-23(2)25(14-11-12-19-36-33(41)44-34(5,6)7)22-26(38)17-18-27(24(3)4)30(31(35)39)37-32(40)28-15-9-10-16-29(28)43-21-13-20-42-8/h9-10,15-16,23-27,30,38H,11-14,17-22H2,1-8H3,(H2,35,39)(H,36,41)(H,37,40)
• InChIKey: KZJUOCDOLKCDRR-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 149.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 21
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.86
LogP ≤ 5	5.46
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-[12-amino-7-hydroxy-11-[[2-(3-methoxypropoxy)benzoyl]amino]-12-oxo-5,10-di(propan-2-yl)dodecyl]carbamate?

The IUPAC name of tert-butyl N-[12-amino-7-hydroxy-11-[[2-(3-methoxypropoxy)benzoyl]amino]-12-oxo-5,10-di(propan-2-yl)dodecyl]carbamate (CID 67715560) is tert-butyl N-[12-amino-7-hydroxy-11-[[2-(3-methoxypropoxy)benzoyl]amino]-12-oxo-5,10-di(propan-2-yl)dodecyl]carbamate.

What is the SMILES notation for tert-butyl N-[12-amino-7-hydroxy-11-[[2-(3-methoxypropoxy)benzoyl]amino]-12-oxo-5,10-di(propan-2-yl)dodecyl]carbamate?

The canonical SMILES for tert-butyl N-[12-amino-7-hydroxy-11-[[2-(3-methoxypropoxy)benzoyl]amino]-12-oxo-5,10-di(propan-2-yl)dodecyl]carbamate is COCCCOc1ccccc1C(=O)NC(C(N)=O)C(CCC(O)CC(CCCCNC(=O)OC(C)(C)C)C(C)C)C(C)C.

What is the InChIKey of tert-butyl N-[12-amino-7-hydroxy-11-[[2-(3-methoxypropoxy)benzoyl]amino]-12-oxo-5,10-di(propan-2-yl)dodecyl]carbamate?

The InChIKey is KZJUOCDOLKCDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59N3O7/c1-23(2)25(14-11-12-19-36-33(41)44-34(5,6)7)22-26(38)17-18-27(24(3)4)30(31(35)39)37-32(40)28-15-9-10-16-29(28)43-21-13-20-42-8/h9-10,15-16,23-27,30,38H,11-14,17-22H2,1-8H3,(H2,35,39)(H,36,41)(H,37,40).

What are the key properties of tert-butyl N-[12-amino-7-hydroxy-11-[[2-(3-methoxypropoxy)benzoyl]amino]-12-oxo-5,10-di(propan-2-yl)dodecyl]carbamate?

tert-butyl N-[12-amino-7-hydroxy-11-[[2-(3-methoxypropoxy)benzoyl]amino]-12-oxo-5,10-di(propan-2-yl)dodecyl]carbamate has a molecular weight of 621.86 g/mol, XLogP of 5.46, 21 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[12-amino-7-hydroxy-11-[[2-(3-methoxypropoxy)benzoyl]amino]-12-oxo-5,10-di(propan-2-yl)dodecyl]carbamate is sourced from PubChem (CID 67715560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).