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

C31H31N5O5 — CID 59627872

IUPACpyridin-2-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)OCc2ccccn2)cc1
InChIInChI=1S/C31H31N5O5/c1-31(2,3)41-30(39)35-26-17-16-25(22-9-5-4-6-10-22)34-27(26)36-28(37)23-14-12-21(13-15-23)19-33-29(38)40-20-24-11-7-8-18-32-24/h4-18H,19-20H2,1-3H3,(H,33,38)(H,35,39)(H,34,36,37)
InChIKeyQWNBUJHEGFPBCR-UHFFFAOYSA-N
MW553.62 g/mol
LogP6.17
Rot. Bonds8

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

pyridin-2-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 59627872) has the molecular formula C31H31N5O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is pyridin-2-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-2-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate
PubChem CID59627872
Molecular FormulaC31H31N5O5
Molecular Weight553.62 g/mol
Exact Mass553.23
IUPAC Namepyridin-2-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)OCc2ccccn2)cc1
InChIInChI=1S/C31H31N5O5/c1-31(2,3)41-30(39)35-26-17-16-25(22-9-5-4-6-10-22)34-27(26)36-28(37)23-14-12-21(13-15-23)19-33-29(38)40-20-24-11-7-8-18-32-24/h4-18H,19-20H2,1-3H3,(H,33,38)(H,35,39)(H,34,36,37)
InChIKeyQWNBUJHEGFPBCR-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

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of pyridin-2-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate (CID 59627872) is pyridin-2-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-2-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-2-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)OCc2ccccn2)cc1.
What is the InChIKey of pyridin-2-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate?
The InChIKey is QWNBUJHEGFPBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O5/c1-31(2,3)41-30(39)35-26-17-16-25(22-9-5-4-6-10-22)34-27(26)36-28(37)23-14-12-21(13-15-23)19-33-29(38)40-20-24-11-7-8-18-32-24/h4-18H,19-20H2,1-3H3,(H,33,38)(H,35,39)(H,34,36,37).
What are the key properties of pyridin-2-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate?
pyridin-2-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-2-ylmethyl N-[[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 59627872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).