pyridin-3-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate

C31H31N5O5 — CID 59627858

IUPACpyridin-3-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)nc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C31H31N5O5/c1-31(2,3)41-30(39)35-26-16-15-25(23-9-5-4-6-10-23)34-27(26)36-28(37)24-13-11-21(12-14-24)19-33-29(38)40-20-22-8-7-17-32-18-22/h4-18H,19-20H2,1-3H3,(H,33,38)(H,35,39)(H,34,36,37)
InChIKeyURXYRCSXHCUZSE-UHFFFAOYSA-N
MW553.62 g/mol
LogP6.17
Rot. Bonds8

About pyridin-3-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 59627858) has the molecular formula C31H31N5O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate
PubChem CID59627858
Molecular FormulaC31H31N5O5
Molecular Weight553.62 g/mol
Exact Mass553.23
IUPAC Namepyridin-3-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)nc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C31H31N5O5/c1-31(2,3)41-30(39)35-26-16-15-25(23-9-5-4-6-10-23)34-27(26)36-28(37)24-13-11-21(12-14-24)19-33-29(38)40-20-22-8-7-17-32-18-22/h4-18H,19-20H2,1-3H3,(H,33,38)(H,35,39)(H,34,36,37)
InChIKeyURXYRCSXHCUZSE-UHFFFAOYSA-N
XLogP6.17
TPSA131.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.62
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze pyridin-3-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

Ethyl 4-[3-[2-oxo-2-[(5-phenyl-2-pyridinyl)amino]ethyl]-5-pyridin-4-yltriazol-4-yl]benzoate
CID 134131920
1-Methyl-1-(1'-oxospiro[cyclohexane-4,3'-furo[3,4-c]pyridine]-1-yl)-3-(5-phenylpyrazin-2-yl)urea
CID 57404430
Ethyl 2,6-dimethyl-5-[(4-methylpyridin-2-yl)carbamoylamino]pyridine-3-carboxylate
CID 2341879
3-oxo-N-(5-phenylpyrazin-2-yl)spiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide
CID 9887225
(S)-benzyl 4-(5-(2-aminophenylcarbamoyl)pyridin-2-yl)-2-methylpiperazine-1-carboxylate
CID 16066811
(R)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2-methylpiperazine-1-carboxylate
CID 16662634
(2S,5R)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 16662687
Benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,2-dimethylpiperazine-1-carboxylate
CID 16662806
Methyl 2-[4-[[[3-[(2-cyanoacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 44401932
4''-[(3-Pentanoylamino-pyridin-2-ylamino)-methyl]-biphenyl-2-carboxylic acid methyl ester
CID 44402075
N-(2-aminophenyl)-4-((4-(6-(2-(methoxymethoxy)propan-2-yl)pyridin-3-yl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570854
Methyl 2-[4-[[[3-[(2-methoxyacetyl)amino]-2-pyridinyl]amino]methyl]phenyl]benzoate
CID 10001334

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate (CID 59627858) is pyridin-3-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)nc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate?
The InChIKey is URXYRCSXHCUZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O5/c1-31(2,3)41-30(39)35-26-16-15-25(23-9-5-4-6-10-23)34-27(26)36-28(37)24-13-11-21(12-14-24)19-33-29(38)40-20-22-8-7-17-32-18-22/h4-18H,19-20H2,1-3H3,(H,33,38)(H,35,39)(H,34,36,37).
What are the key properties of pyridin-3-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 553.62 g/mol, XLogP of 6.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 59627858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).