tert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate

C23H36N4O6 — CID 144646246

IUPACtert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate
SMILESCc1cc(C(=O)NCCNC(=O)OC(C)(C)C)cc(C(=O)NCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H36N4O6/c1-15-12-16(18(28)24-8-10-26-20(30)32-22(2,3)4)14-17(13-15)19(29)25-9-11-27-21(31)33-23(5,6)7/h12-14H,8-11H2,1-7H3,(H,24,28)(H,25,29)(H,26,30)(H,27,31)
InChIKeyUPNLIPSCVWZLJV-UHFFFAOYSA-N
MW464.56 g/mol
LogP2.50
Rot. Bonds8

About tert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate (PubChem CID 144646246) has the molecular formula C23H36N4O6 and a molecular weight of 464.56 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate
PubChem CID144646246
Molecular FormulaC23H36N4O6
Molecular Weight464.56 g/mol
Exact Mass464.26
IUPAC Nametert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate
SMILESCc1cc(C(=O)NCCNC(=O)OC(C)(C)C)cc(C(=O)NCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H36N4O6/c1-15-12-16(18(28)24-8-10-26-20(30)32-22(2,3)4)14-17(13-15)19(29)25-9-11-27-21(31)33-23(5,6)7/h12-14H,8-11H2,1-7H3,(H,24,28)(H,25,29)(H,26,30)(H,27,31)
InChIKeyUPNLIPSCVWZLJV-UHFFFAOYSA-N
XLogP2.50
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[(3-methylbenzoyl)amino]ethyl]carbamate
CID 71248417
tert-butyl N-[2-[(3,5-dichlorobenzoyl)amino]ethyl]carbamate
CID 52778263
tert-butyl N-[2-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]carbamate
CID 52778261
tert-butyl N-[2-[[3-(2-aminoethynyl)-5-methylbenzoyl]amino]ethyl]carbamate;tert-butyl N-(2-formamidoethyl)carbamate
CID 155726291
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate
CID 102004963
methyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate
CID 146312405
tert-butyl N-[2-[(4-amino-3-hydroxybenzoyl)amino]ethyl]carbamate
CID 102739374
tert-butyl N-[4-(3,5-dimethylanilino)butyl]carbamate
CID 101399946
tert-butyl N-[2-[(3,5-dimethoxy-4-prop-2-ynoxybenzoyl)amino]ethyl]carbamate
CID 175868125
tert-butyl N-[2-[(3,5-dimethylthiophene-2-carbonyl)amino]ethyl]carbamate
CID 58458787
tert-butyl N-[3-[(4-amino-3-methylbenzoyl)amino]propyl]carbamate
CID 104932611

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate (CID 144646246) is tert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate is Cc1cc(C(=O)NCCNC(=O)OC(C)(C)C)cc(C(=O)NCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate?
The InChIKey is UPNLIPSCVWZLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O6/c1-15-12-16(18(28)24-8-10-26-20(30)32-22(2,3)4)14-17(13-15)19(29)25-9-11-27-21(31)33-23(5,6)7/h12-14H,8-11H2,1-7H3,(H,24,28)(H,25,29)(H,26,30)(H,27,31).
What are the key properties of tert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate has a molecular weight of 464.56 g/mol, XLogP of 2.50, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[3-methyl-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]benzoyl]amino]ethyl]carbamate is sourced from PubChem (CID 144646246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).