tert-butyl N-benzyl-N-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]methoxy]carbamate

C27H37N3O6 — CID 46184080

IUPACtert-butyl N-benzyl-N-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]methoxy]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1ccc(CON(Cc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H37N3O6/c1-26(2,3)35-24(32)29-17-16-28-23(31)22-14-12-21(13-15-22)19-34-30(25(33)36-27(4,5)6)18-20-10-8-7-9-11-20/h7-15H,16-19H2,1-6H3,(H,28,31)(H,29,32)
InChIKeyBEVZGHQUZSUBGI-UHFFFAOYSA-N
MW499.61 g/mol
LogP4.81
Rot. Bonds9

About tert-butyl N-benzyl-N-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]methoxy]carbamate

tert-butyl N-benzyl-N-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]methoxy]carbamate (PubChem CID 46184080) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]methoxy]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]methoxy]carbamate
PubChem CID46184080
Molecular FormulaC27H37N3O6
Molecular Weight499.61 g/mol
Exact Mass499.27
IUPAC Nametert-butyl N-benzyl-N-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]methoxy]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)c1ccc(CON(Cc2ccccc2)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H37N3O6/c1-26(2,3)35-24(32)29-17-16-28-23(31)22-14-12-21(13-15-22)19-34-30(25(33)36-27(4,5)6)18-20-10-8-7-9-11-20/h7-15H,16-19H2,1-6H3,(H,28,31)(H,29,32)
InChIKeyBEVZGHQUZSUBGI-UHFFFAOYSA-N
XLogP4.81
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 41307191
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CID 16735191
tert-butyl N-[2-[[benzyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 60613829
tert-butyl N-[4-[(2-cyanoacetyl)amino]butyl]-N-phenylmethoxycarbamate
CID 126841229
tert-butyl N-[2-[[benzyl(propan-2-yl)carbamoyl]amino]ethyl]carbamate
CID 108864351
tert-butyl N-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665
tert-butyl N-[2-[(4-methoxybenzoyl)amino]ethyl]carbamate
CID 71505026
benzyl N-(2-benzamidoethyl)carbamate
CID 12715872
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
tert-butyl N-phenylmethoxy-N-(pyren-1-ylmethyl)carbamate
CID 10741624
benzyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetate
CID 58672505

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]methoxy]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]methoxy]carbamate (CID 46184080) is tert-butyl N-benzyl-N-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]methoxy]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]methoxy]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]methoxy]carbamate is CC(C)(C)OC(=O)NCCNC(=O)c1ccc(CON(Cc2ccccc2)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-benzyl-N-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]methoxy]carbamate?
The InChIKey is BEVZGHQUZSUBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6/c1-26(2,3)35-24(32)29-17-16-28-23(31)22-14-12-21(13-15-22)19-34-30(25(33)36-27(4,5)6)18-20-10-8-7-9-11-20/h7-15H,16-19H2,1-6H3,(H,28,31)(H,29,32).
What are the key properties of tert-butyl N-benzyl-N-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]methoxy]carbamate?
tert-butyl N-benzyl-N-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]methoxy]carbamate has a molecular weight of 499.61 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenyl]methoxy]carbamate is sourced from PubChem (CID 46184080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).