tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate

C34H38N6O4 — CID 58000940

IUPACtert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate
SMILESCN(C)c1ccc(NC(=O)N(Cc2ccncc2)Cc2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C34H38N6O4/c1-34(2,3)44-33(43)38-30-9-7-6-8-29(30)37-31(41)26-12-10-24(11-13-26)22-40(23-25-18-20-35-21-19-25)32(42)36-27-14-16-28(17-15-27)39(4)5/h6-21H,22-23H2,1-5H3,(H,36,42)(H,37,41)(H,38,43)
InChIKeyOUHFIVTTYKEYBM-UHFFFAOYSA-N
MW594.72 g/mol
LogP6.98
Rot. Bonds9

About tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate (PubChem CID 58000940) has the molecular formula C34H38N6O4 and a molecular weight of 594.72 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate
PubChem CID58000940
Molecular FormulaC34H38N6O4
Molecular Weight594.72 g/mol
Exact Mass594.30
IUPAC Nametert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate
SMILESCN(C)c1ccc(NC(=O)N(Cc2ccncc2)Cc2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C34H38N6O4/c1-34(2,3)44-33(43)38-30-9-7-6-8-29(30)37-31(41)26-12-10-24(11-13-26)22-40(23-25-18-20-35-21-19-25)32(42)36-27-14-16-28(17-15-27)39(4)5/h6-21H,22-23H2,1-5H3,(H,36,42)(H,37,41)(H,38,43)
InChIKeyOUHFIVTTYKEYBM-UHFFFAOYSA-N
XLogP6.98
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-[(1-ethylpyrrolidin-2-yl)methyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001091
tert-butyl N-[2-[[4-[[(4-chlorophenyl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001276
tert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001000
tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(3-hydroxypropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59225059
tert-butyl N-[2-[[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(4-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001188
tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59225046
tert-butyl 4-[[(4-chlorophenyl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]methyl]piperidine-1-carboxylate
CID 58001141
butyl N-[2-[(2,3-dihydroxy-1,4-benzodioxin-6-yl)carbamoyl-[[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl]amino]ethyl]-N-methylcarbamate
CID 69026097
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(pyridin-3-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59225000
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
tert-butyl N-[4-[2-[[4-(dimethylamino)phenyl]methyl-ethylamino]-2-oxoethyl]phenyl]carbamate
CID 78847600

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate (CID 58000940) is tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate is CN(C)c1ccc(NC(=O)N(Cc2ccncc2)Cc2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is OUHFIVTTYKEYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O4/c1-34(2,3)44-33(43)38-30-9-7-6-8-29(30)37-31(41)26-12-10-24(11-13-26)22-40(23-25-18-20-35-21-19-25)32(42)36-27-14-16-28(17-15-27)39(4)5/h6-21H,22-23H2,1-5H3,(H,36,42)(H,37,41)(H,38,43).
What are the key properties of tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 594.72 g/mol, XLogP of 6.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 58000940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).