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

C40H39ClN8O8 — CID 141231338

IUPACpyridin-3-ylmethyl N-[(4-carbamoylphenyl)methyl]-N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl-(pyridin-3-ylmethoxycarbonyl)amino]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)nc1NC(=O)c1ccc(CN(C(=O)OCc2cccnc2)N(Cc2ccc(C(N)=O)cc2)C(=O)OCc2cccnc2)cc1
InChIInChI=1S/C40H39ClN8O8/c1-40(2,3)57-37(52)45-32-16-17-33(41)46-35(32)47-36(51)31-14-10-27(11-15-31)23-49(39(54)56-25-29-7-5-19-44-21-29)48(22-26-8-12-30(13-9-26)34(42)50)38(53)55-24-28-6-4-18-43-20-28/h4-21H,22-25H2,1-3H3,(H2,42,50)(H,45,52)(H,46,47,51)
InChIKeyDJIYMCPPFQBYLZ-UHFFFAOYSA-N
MW795.25 g/mol
LogP7.12
Rot. Bonds12

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

pyridin-3-ylmethyl N-[(4-carbamoylphenyl)methyl]-N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl-(pyridin-3-ylmethoxycarbonyl)amino]carbamate (PubChem CID 141231338) has the molecular formula C40H39ClN8O8 and a molecular weight of 795.25 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[(4-carbamoylphenyl)methyl]-N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl-(pyridin-3-ylmethoxycarbonyl)amino]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[(4-carbamoylphenyl)methyl]-N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl-(pyridin-3-ylmethoxycarbonyl)amino]carbamate
PubChem CID141231338
Molecular FormulaC40H39ClN8O8
Molecular Weight795.25 g/mol
Exact Mass794.26
IUPAC Namepyridin-3-ylmethyl N-[(4-carbamoylphenyl)methyl]-N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl-(pyridin-3-ylmethoxycarbonyl)amino]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)nc1NC(=O)c1ccc(CN(C(=O)OCc2cccnc2)N(Cc2ccc(C(N)=O)cc2)C(=O)OCc2cccnc2)cc1
InChIInChI=1S/C40H39ClN8O8/c1-40(2,3)57-37(52)45-32-16-17-33(41)46-35(32)47-36(51)31-14-10-27(11-15-31)23-49(39(54)56-25-29-7-5-19-44-21-29)48(22-26-8-12-30(13-9-26)34(42)50)38(53)55-24-28-6-4-18-43-20-28/h4-21H,22-25H2,1-3H3,(H2,42,50)(H,45,52)(H,46,47,51)
InChIKeyDJIYMCPPFQBYLZ-UHFFFAOYSA-N
XLogP7.12
TPSA208.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.25
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Pyridin-3-ylmethyl[(4-{[(3-amino-6-phenylpyridin-2-yl)amino]carbonyl}phenyl)methyl]carbamate
CID 25153096
Pyridin-3-ylmethyl{4-[({3-[(tert-butoxycarbonyl)amino]-6-phenylpyridin-2-yl}amino)carbonyl]benzyl}carbamate
CID 59627858
Pyridin-3-ylmethyl{[4-({[6-chloro-3-({[(1,1-dimethylethyl)oxy]carbonyl}amino)pyridin-2-yl]amino}carbonyl)phenyl]methyl}carbamate
CID 59627859
Pyridin-2-ylmethyl{4-[({3-[(tert-butoxycarbonyl)amino]-6-phenylpyridin-2-yl}amino)carbonyl]benzyl}carbamate
CID 59627872
[6-Phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid
CID 68724036
[1-[4-[(3-Amino-6-phenyl-2-pyridinyl)carbamoyl]phenyl]-1-pyridin-3-ylethyl] carbamate
CID 68724451
Tert-butyl-[6-phenyl-2-[[4-[(pyridin-3-ylmethoxycarbonylamino)methyl]benzoyl]amino]-3-pyridinyl]carbamic acid
CID 68779780
Ethyl 4-[(6-chloro-3-pyridinyl)carbamoylamino]benzoate;methyl 6-[(4-ethoxycarbonylphenyl)carbamoylamino]pyridine-3-carboxylate
CID 87791155
tert-butyl N-[6-phenyl-2-[[4-(pyridin-3-ylmethylcarbamoyloxymethyl)benzoyl]amino]-3-pyridinyl]carbamate
CID 90781480
tert-butyl N-[6-phenyl-2-[[4-(pyridin-2-ylmethylcarbamoyloxymethyl)benzoyl]amino]-3-pyridinyl]carbamate
CID 91436058
pyridin-3-ylmethyl N-[[4-[[3-(4,4-dimethylpentanoylamino)-6-phenyl-2-pyridinyl]carbamoyl]phenyl]methyl]carbamate
CID 117646444
1,1-Dimethylethyl{6-phenyl-2-[({4-[({[(pyridin-3-ylmethyl)oxy]carbonyl}amino)methyl]phenyl}carbonyl)amino]pyridin-3-yl}carbamate
CID 131730622

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[(4-carbamoylphenyl)methyl]-N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl-(pyridin-3-ylmethoxycarbonyl)amino]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[(4-carbamoylphenyl)methyl]-N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl-(pyridin-3-ylmethoxycarbonyl)amino]carbamate (CID 141231338) is pyridin-3-ylmethyl N-[(4-carbamoylphenyl)methyl]-N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl-(pyridin-3-ylmethoxycarbonyl)amino]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[(4-carbamoylphenyl)methyl]-N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl-(pyridin-3-ylmethoxycarbonyl)amino]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[(4-carbamoylphenyl)methyl]-N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl-(pyridin-3-ylmethoxycarbonyl)amino]carbamate is CC(C)(C)OC(=O)Nc1ccc(Cl)nc1NC(=O)c1ccc(CN(C(=O)OCc2cccnc2)N(Cc2ccc(C(N)=O)cc2)C(=O)OCc2cccnc2)cc1.
What is the InChIKey of pyridin-3-ylmethyl N-[(4-carbamoylphenyl)methyl]-N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl-(pyridin-3-ylmethoxycarbonyl)amino]carbamate?
The InChIKey is DJIYMCPPFQBYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39ClN8O8/c1-40(2,3)57-37(52)45-32-16-17-33(41)46-35(32)47-36(51)31-14-10-27(11-15-31)23-49(39(54)56-25-29-7-5-19-44-21-29)48(22-26-8-12-30(13-9-26)34(42)50)38(53)55-24-28-6-4-18-43-20-28/h4-21H,22-25H2,1-3H3,(H2,42,50)(H,45,52)(H,46,47,51).
What are the key properties of pyridin-3-ylmethyl N-[(4-carbamoylphenyl)methyl]-N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl-(pyridin-3-ylmethoxycarbonyl)amino]carbamate?
pyridin-3-ylmethyl N-[(4-carbamoylphenyl)methyl]-N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl-(pyridin-3-ylmethoxycarbonyl)amino]carbamate has a molecular weight of 795.25 g/mol, XLogP of 7.12, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[(4-carbamoylphenyl)methyl]-N-[[4-[[6-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]carbamoyl]phenyl]methyl-(pyridin-3-ylmethoxycarbonyl)amino]carbamate is sourced from PubChem (CID 141231338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).