tert-butyl carbamate;3-[6-[3-[(3-methylphenyl)methylcarbamoyloxy]prop-1-ynyl]-2-pyridinyl]prop-2-ynyl N-[(3-methylphenyl)methyl]carbamate

C34H38N4O6 — CID 22058391

IUPACtert-butyl carbamate;3-[6-[3-[(3-methylphenyl)methylcarbamoyloxy]prop-1-ynyl]-2-pyridinyl]prop-2-ynyl N-[(3-methylphenyl)methyl]carbamate
SMILESCC(C)(C)OC(N)=O.Cc1cccc(CNC(=O)OCC#Cc2cccc(C#CCOC(=O)NCc3cccc(C)c3)n2)c1
InChIInChI=1S/C29H27N3O4.C5H11NO2/c1-22-8-3-10-24(18-22)20-30-28(33)35-16-6-14-26-12-5-13-27(32-26)15-7-17-36-29(34)31-21-25-11-4-9-23(2)19-25;1-5(2,3)8-4(6)7/h3-5,8-13,18-19H,16-17,20-21H2,1-2H3,(H,30,33)(H,31,34);1-3H3,(H2,6,7)
InChIKeyNCQNIEICUWETJC-UHFFFAOYSA-N
MW598.70 g/mol
LogP5.13
Rot. Bonds6

About tert-butyl carbamate;3-[6-[3-[(3-methylphenyl)methylcarbamoyloxy]prop-1-ynyl]-2-pyridinyl]prop-2-ynyl N-[(3-methylphenyl)methyl]carbamate

tert-butyl carbamate;3-[6-[3-[(3-methylphenyl)methylcarbamoyloxy]prop-1-ynyl]-2-pyridinyl]prop-2-ynyl N-[(3-methylphenyl)methyl]carbamate (PubChem CID 22058391) has the molecular formula C34H38N4O6 and a molecular weight of 598.70 g/mol. Its IUPAC name is tert-butyl carbamate;3-[6-[3-[(3-methylphenyl)methylcarbamoyloxy]prop-1-ynyl]-2-pyridinyl]prop-2-ynyl N-[(3-methylphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl carbamate;3-[6-[3-[(3-methylphenyl)methylcarbamoyloxy]prop-1-ynyl]-2-pyridinyl]prop-2-ynyl N-[(3-methylphenyl)methyl]carbamate
PubChem CID22058391
Molecular FormulaC34H38N4O6
Molecular Weight598.70 g/mol
Exact Mass598.28
IUPAC Nametert-butyl carbamate;3-[6-[3-[(3-methylphenyl)methylcarbamoyloxy]prop-1-ynyl]-2-pyridinyl]prop-2-ynyl N-[(3-methylphenyl)methyl]carbamate
SMILESCC(C)(C)OC(N)=O.Cc1cccc(CNC(=O)OCC#Cc2cccc(C#CCOC(=O)NCc3cccc(C)c3)n2)c1
InChIInChI=1S/C29H27N3O4.C5H11NO2/c1-22-8-3-10-24(18-22)20-30-28(33)35-16-6-14-26-12-5-13-27(32-26)15-7-17-36-29(34)31-21-25-11-4-9-23(2)19-25;1-5(2,3)8-4(6)7/h3-5,8-13,18-19H,16-17,20-21H2,1-2H3,(H,30,33)(H,31,34);1-3H3,(H2,6,7)
InChIKeyNCQNIEICUWETJC-UHFFFAOYSA-N
XLogP5.13
TPSA141.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3-methylphenyl)methylurea
CID 60776531
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-ynoate
CID 170472266
ethane;3-[(3-methylphenyl)methylcarbamoyloxy]propyl acetate
CID 142907005
dimethyl 2,5-bis[3-[[3-(aminomethyl)phenyl]methylcarbamoyloxy]prop-1-ynyl]benzene-1,4-dicarboxylate
CID 10168111
ethyl N-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]carbamate
CID 112992182
tert-butyl N-[[3-[3-(aminomethyl)phenyl]phenyl]methyl]carbamate
CID 110282100
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamic acid
CID 143553778
tert-butyl 3-[(3-methylphenyl)methoxycarbonylamino]propanoate
CID 146559295
tert-butyl N-[[3-(3-carbamoylphenyl)phenyl]methyl]carbamate
CID 141438103
ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate
CID 59362824
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
2-bromo-N-[(3-methylphenyl)methyl]acetamide
CID 63679307

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;3-[6-[3-[(3-methylphenyl)methylcarbamoyloxy]prop-1-ynyl]-2-pyridinyl]prop-2-ynyl N-[(3-methylphenyl)methyl]carbamate?
The IUPAC name of tert-butyl carbamate;3-[6-[3-[(3-methylphenyl)methylcarbamoyloxy]prop-1-ynyl]-2-pyridinyl]prop-2-ynyl N-[(3-methylphenyl)methyl]carbamate (CID 22058391) is tert-butyl carbamate;3-[6-[3-[(3-methylphenyl)methylcarbamoyloxy]prop-1-ynyl]-2-pyridinyl]prop-2-ynyl N-[(3-methylphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl carbamate;3-[6-[3-[(3-methylphenyl)methylcarbamoyloxy]prop-1-ynyl]-2-pyridinyl]prop-2-ynyl N-[(3-methylphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl carbamate;3-[6-[3-[(3-methylphenyl)methylcarbamoyloxy]prop-1-ynyl]-2-pyridinyl]prop-2-ynyl N-[(3-methylphenyl)methyl]carbamate is CC(C)(C)OC(N)=O.Cc1cccc(CNC(=O)OCC#Cc2cccc(C#CCOC(=O)NCc3cccc(C)c3)n2)c1.
What is the InChIKey of tert-butyl carbamate;3-[6-[3-[(3-methylphenyl)methylcarbamoyloxy]prop-1-ynyl]-2-pyridinyl]prop-2-ynyl N-[(3-methylphenyl)methyl]carbamate?
The InChIKey is NCQNIEICUWETJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4.C5H11NO2/c1-22-8-3-10-24(18-22)20-30-28(33)35-16-6-14-26-12-5-13-27(32-26)15-7-17-36-29(34)31-21-25-11-4-9-23(2)19-25;1-5(2,3)8-4(6)7/h3-5,8-13,18-19H,16-17,20-21H2,1-2H3,(H,30,33)(H,31,34);1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;3-[6-[3-[(3-methylphenyl)methylcarbamoyloxy]prop-1-ynyl]-2-pyridinyl]prop-2-ynyl N-[(3-methylphenyl)methyl]carbamate?
tert-butyl carbamate;3-[6-[3-[(3-methylphenyl)methylcarbamoyloxy]prop-1-ynyl]-2-pyridinyl]prop-2-ynyl N-[(3-methylphenyl)methyl]carbamate has a molecular weight of 598.70 g/mol, XLogP of 5.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;3-[6-[3-[(3-methylphenyl)methylcarbamoyloxy]prop-1-ynyl]-2-pyridinyl]prop-2-ynyl N-[(3-methylphenyl)methyl]carbamate is sourced from PubChem (CID 22058391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).