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

C25H26ClN5O5 — CID 59627859

IUPACpyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)nc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C25H26ClN5O5/c1-25(2,3)36-24(34)29-19-10-11-20(26)30-21(19)31-22(32)18-8-6-16(7-9-18)14-28-23(33)35-15-17-5-4-12-27-13-17/h4-13H,14-15H2,1-3H3,(H,28,33)(H,29,34)(H,30,31,32)
InChIKeyHBLKZGQOMMCUAR-UHFFFAOYSA-N
MW511.97 g/mol
LogP5.16
Rot. Bonds7

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

pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate (PubChem CID 59627859) has the molecular formula C25H26ClN5O5 and a molecular weight of 511.97 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate
PubChem CID59627859
Molecular FormulaC25H26ClN5O5
Molecular Weight511.97 g/mol
Exact Mass511.16
IUPAC Namepyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)nc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1
InChIInChI=1S/C25H26ClN5O5/c1-25(2,3)36-24(34)29-19-10-11-20(26)30-21(19)31-22(32)18-8-6-16(7-9-18)14-28-23(33)35-15-17-5-4-12-27-13-17/h4-13H,14-15H2,1-3H3,(H,28,33)(H,29,34)(H,30,31,32)
InChIKeyHBLKZGQOMMCUAR-UHFFFAOYSA-N
XLogP5.16
TPSA131.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.97
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate (CID 59627859) is pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Cl)nc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1.
What is the InChIKey of pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate?
The InChIKey is HBLKZGQOMMCUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O5/c1-25(2,3)36-24(34)29-19-10-11-20(26)30-21(19)31-22(32)18-8-6-16(7-9-18)14-28-23(33)35-15-17-5-4-12-27-13-17/h4-13H,14-15H2,1-3H3,(H,28,33)(H,29,34)(H,30,31,32).
What are the key properties of pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate?
pyridin-3-ylmethyl N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate has a molecular weight of 511.97 g/mol, XLogP of 5.16, 7 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-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 59627859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).