tert-butyl 4-[5-[(3,5-dimethyl-1-adamantyl)carbamoyloxyamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoate

C34H50N2O7 — CID 134533422

IUPACtert-butyl 4-[5-[(3,5-dimethyl-1-adamantyl)carbamoyloxyamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoate
SMILESCC12CC3CC(C)(C1)CC(NC(=O)ONC(=O)CCC(Cc1ccc(C(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C)(C3)C2
InChIInChI=1S/C34H50N2O7/c1-30(2,3)41-27(38)24-11-9-22(10-12-24)15-25(28(39)42-31(4,5)6)13-14-26(37)36-43-29(40)35-34-18-23-16-32(7,20-34)19-33(8,17-23)21-34/h9-12,23,25H,13-21H2,1-8H3,(H,35,40)(H,36,37)
InChIKeyLVAXCKPCZPSKTJ-UHFFFAOYSA-N
MW598.78 g/mol
LogP6.43
Rot. Bonds8

About tert-butyl 4-[5-[(3,5-dimethyl-1-adamantyl)carbamoyloxyamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoate

tert-butyl 4-[5-[(3,5-dimethyl-1-adamantyl)carbamoyloxyamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoate (PubChem CID 134533422) has the molecular formula C34H50N2O7 and a molecular weight of 598.78 g/mol. Its IUPAC name is tert-butyl 4-[5-[(3,5-dimethyl-1-adamantyl)carbamoyloxyamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(3,5-dimethyl-1-adamantyl)carbamoyloxyamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoate
PubChem CID134533422
Molecular FormulaC34H50N2O7
Molecular Weight598.78 g/mol
Exact Mass598.36
IUPAC Nametert-butyl 4-[5-[(3,5-dimethyl-1-adamantyl)carbamoyloxyamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoate
SMILESCC12CC3CC(C)(C1)CC(NC(=O)ONC(=O)CCC(Cc1ccc(C(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C)(C3)C2
InChIInChI=1S/C34H50N2O7/c1-30(2,3)41-27(38)24-11-9-22(10-12-24)15-25(28(39)42-31(4,5)6)13-14-26(37)36-43-29(40)35-34-18-23-16-32(7,20-34)19-33(8,17-23)21-34/h9-12,23,25H,13-21H2,1-8H3,(H,35,40)(H,36,37)
InChIKeyLVAXCKPCZPSKTJ-UHFFFAOYSA-N
XLogP6.43
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.78
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[5-[(3,5-dimethyl-1-adamantyl)carbamoyloxyamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-(acetyloxyamino)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoic acid
CID 134524156
5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(4-propan-2-yloxycarbonylphenyl)methyl]pentanoic acid
CID 134524261
4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid
CID 156817821
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid
CID 134523914
tert-butyl 4-amino-3-(1-bicyclo[1.1.1]pentanylamino)benzoate
CID 170645967
5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid
CID 134523933
tert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate
CID 146262514
4-[2-amino-2-(3,5-dimethyl-1-adamantyl)ethyl]benzoic acid
CID 175040821
2-chloro-N-(3,5-dimethyl-1-adamantyl)propanamide
CID 79999964
tert-butyl 4-[4-(2-aminopropyl)phenyl]benzoate;ethane
CID 143794489
tert-butyl 4-[(2S)-2-amino-3,3-dihydroxypropyl]benzoate
CID 134407020
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
CID 129388546

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(3,5-dimethyl-1-adamantyl)carbamoyloxyamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoate?
The IUPAC name of tert-butyl 4-[5-[(3,5-dimethyl-1-adamantyl)carbamoyloxyamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoate (CID 134533422) is tert-butyl 4-[5-[(3,5-dimethyl-1-adamantyl)carbamoyloxyamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoate.
What is the SMILES notation for tert-butyl 4-[5-[(3,5-dimethyl-1-adamantyl)carbamoyloxyamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoate?
The canonical SMILES for tert-butyl 4-[5-[(3,5-dimethyl-1-adamantyl)carbamoyloxyamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoate is CC12CC3CC(C)(C1)CC(NC(=O)ONC(=O)CCC(Cc1ccc(C(=O)OC(C)(C)C)cc1)C(=O)OC(C)(C)C)(C3)C2.
What is the InChIKey of tert-butyl 4-[5-[(3,5-dimethyl-1-adamantyl)carbamoyloxyamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoate?
The InChIKey is LVAXCKPCZPSKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50N2O7/c1-30(2,3)41-27(38)24-11-9-22(10-12-24)15-25(28(39)42-31(4,5)6)13-14-26(37)36-43-29(40)35-34-18-23-16-32(7,20-34)19-33(8,17-23)21-34/h9-12,23,25H,13-21H2,1-8H3,(H,35,40)(H,36,37).
What are the key properties of tert-butyl 4-[5-[(3,5-dimethyl-1-adamantyl)carbamoyloxyamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoate?
tert-butyl 4-[5-[(3,5-dimethyl-1-adamantyl)carbamoyloxyamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoate has a molecular weight of 598.78 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(3,5-dimethyl-1-adamantyl)carbamoyloxyamino]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]benzoate is sourced from PubChem (CID 134533422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).