pyridin-3-ylmethyl N-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]phenyl]methyl]carbamate

C32H32N4O5 — CID 59627265

IUPACpyridin-3-ylmethyl N-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C32H32N4O5/c1-32(2,3)41-31(39)36-27-16-15-26(24-9-5-4-6-10-24)18-28(27)35-29(37)25-13-11-22(12-14-25)20-34-30(38)40-21-23-8-7-17-33-19-23/h4-19H,20-21H2,1-3H3,(H,34,38)(H,35,37)(H,36,39)
InChIKeyXEGMSKQGMSNQGP-UHFFFAOYSA-N
MW552.63 g/mol
LogP6.77
Rot. Bonds8

About pyridin-3-ylmethyl N-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]phenyl]methyl]carbamate

pyridin-3-ylmethyl N-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 59627265) has the molecular formula C32H32N4O5 and a molecular weight of 552.63 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]phenyl]methyl]carbamate
PubChem CID59627265
Molecular FormulaC32H32N4O5
Molecular Weight552.63 g/mol
Exact Mass552.24
IUPAC Namepyridin-3-ylmethyl N-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C32H32N4O5/c1-32(2,3)41-31(39)36-27-16-15-26(24-9-5-4-6-10-24)18-28(27)35-29(37)25-13-11-22(12-14-25)20-34-30(38)40-21-23-8-7-17-33-19-23/h4-19H,20-21H2,1-3H3,(H,34,38)(H,35,37)(H,36,39)
InChIKeyXEGMSKQGMSNQGP-UHFFFAOYSA-N
XLogP6.77
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.63
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]phenyl]methyl]carbamate (CID 59627265) is pyridin-3-ylmethyl N-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]phenyl]methyl]carbamate?
The InChIKey is XEGMSKQGMSNQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O5/c1-32(2,3)41-31(39)36-27-16-15-26(24-9-5-4-6-10-24)18-28(27)35-29(37)25-13-11-22(12-14-25)20-34-30(38)40-21-23-8-7-17-33-19-23/h4-19H,20-21H2,1-3H3,(H,34,38)(H,35,37)(H,36,39).
What are the key properties of pyridin-3-ylmethyl N-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 552.63 g/mol, XLogP of 6.77, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 59627265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).