tert-butyl N-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]carbamate

C31H32N6O4 — CID 142612636

IUPACtert-butyl N-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]carbamate
SMILESCN(C)C(=O)c1ccc(-c2ccc(Nc3cncc(NC(=O)c4cccc(NC(=O)OC(C)(C)C)c4)c3)nc2)cc1
InChIInChI=1S/C31H32N6O4/c1-31(2,3)41-30(40)36-24-8-6-7-22(15-24)28(38)35-26-16-25(18-32-19-26)34-27-14-13-23(17-33-27)20-9-11-21(12-10-20)29(39)37(4)5/h6-19H,1-5H3,(H,33,34)(H,35,38)(H,36,40)
InChIKeyJZKTVOSWQGUCSJ-UHFFFAOYSA-N
MW552.64 g/mol
LogP6.19
Rot. Bonds7

About tert-butyl N-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]carbamate

tert-butyl N-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]carbamate (PubChem CID 142612636) has the molecular formula C31H32N6O4 and a molecular weight of 552.64 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]carbamate
PubChem CID142612636
Molecular FormulaC31H32N6O4
Molecular Weight552.64 g/mol
Exact Mass552.25
IUPAC Nametert-butyl N-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]carbamate
SMILESCN(C)C(=O)c1ccc(-c2ccc(Nc3cncc(NC(=O)c4cccc(NC(=O)OC(C)(C)C)c4)c3)nc2)cc1
InChIInChI=1S/C31H32N6O4/c1-31(2,3)41-30(40)36-24-8-6-7-22(15-24)28(38)35-26-16-25(18-32-19-26)34-27-14-13-23(17-33-27)20-9-11-21(12-10-20)29(39)37(4)5/h6-19H,1-5H3,(H,33,34)(H,35,38)(H,36,40)
InChIKeyJZKTVOSWQGUCSJ-UHFFFAOYSA-N
XLogP6.19
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.64
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]carbamate with MolForge

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Related Compounds

2-[2-[3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]anilino]-3-oxopropoxy]ethoxy]ethyl carbamate
CID 175070848
4-[6-[(5-acetamido-3-pyridinyl)amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 142612561
4-[6-[[5-[[4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 142612575
4-[6-[[5-[3-(3-acetamidophenyl)propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 175076884
3-[2-bromo-4-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]propanoic acid
CID 166784761
[3-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]-3-oxopropyl]phenyl]carbamic acid
CID 155225827
4-[6-[[5-[(2-cyanoacetyl)amino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 142612601
4-[6-[[5-[3-[3-[4-(dimethylamino)but-2-enoylamino]phenyl]propanoylamino]-3-pyridinyl]amino]-3-pyridinyl]-N,N-dimethylbenzamide
CID 155225850
tert-butyl N-[3-[[4-(pyridin-4-ylamino)phenyl]carbamoyl]phenyl]carbamate
CID 166833071
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
tert-butyl N-[3-[3-oxo-3-[[5-[[5-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]amino]propyl]phenyl]carbamate
CID 142612436
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]carbamate (CID 142612636) is tert-butyl N-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]carbamate is CN(C)C(=O)c1ccc(-c2ccc(Nc3cncc(NC(=O)c4cccc(NC(=O)OC(C)(C)C)c4)c3)nc2)cc1.
What is the InChIKey of tert-butyl N-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]carbamate?
The InChIKey is JZKTVOSWQGUCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O4/c1-31(2,3)41-30(40)36-24-8-6-7-22(15-24)28(38)35-26-16-25(18-32-19-26)34-27-14-13-23(17-33-27)20-9-11-21(12-10-20)29(39)37(4)5/h6-19H,1-5H3,(H,33,34)(H,35,38)(H,36,40).
What are the key properties of tert-butyl N-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]carbamate has a molecular weight of 552.64 g/mol, XLogP of 6.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[5-[[5-[4-(dimethylcarbamoyl)phenyl]-2-pyridinyl]amino]-3-pyridinyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 142612636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).