tert-butyl N-[2-[[5-[3-(dimethylamino)-1-(2-pyridin-4-ylethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C30H39N7O4 — CID 68963555

IUPACtert-butyl N-[2-[[5-[3-(dimethylamino)-1-(2-pyridin-4-ylethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]phenyl]carbamate
SMILESCN(C)CCC(NC(=O)NCCc1ccncc1)c1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C30H39N7O4/c1-30(2,3)41-29(40)36-25-9-7-6-8-24(25)34-27(38)26-11-10-22(20-33-26)23(15-19-37(4)5)35-28(39)32-18-14-21-12-16-31-17-13-21/h6-13,16-17,20,23H,14-15,18-19H2,1-5H3,(H,34,38)(H,36,40)(H2,32,35,39)
InChIKeyOJJCPTUCRWHTFO-UHFFFAOYSA-N
MW561.69 g/mol
LogP4.61
Rot. Bonds11

About tert-butyl N-[2-[[5-[3-(dimethylamino)-1-(2-pyridin-4-ylethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[3-(dimethylamino)-1-(2-pyridin-4-ylethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 68963555) has the molecular formula C30H39N7O4 and a molecular weight of 561.69 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[3-(dimethylamino)-1-(2-pyridin-4-ylethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-[3-(dimethylamino)-1-(2-pyridin-4-ylethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]phenyl]carbamate
PubChem CID68963555
Molecular FormulaC30H39N7O4
Molecular Weight561.69 g/mol
Exact Mass561.31
IUPAC Nametert-butyl N-[2-[[5-[3-(dimethylamino)-1-(2-pyridin-4-ylethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]phenyl]carbamate
SMILESCN(C)CCC(NC(=O)NCCc1ccncc1)c1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1
InChIInChI=1S/C30H39N7O4/c1-30(2,3)41-29(40)36-25-9-7-6-8-24(25)34-27(38)26-11-10-22(20-33-26)23(15-19-37(4)5)35-28(39)32-18-14-21-12-16-31-17-13-21/h6-13,16-17,20,23H,14-15,18-19H2,1-5H3,(H,34,38)(H,36,40)(H2,32,35,39)
InChIKeyOJJCPTUCRWHTFO-UHFFFAOYSA-N
XLogP4.61
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.69
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[[5-[3-(dimethylamino)-1-(2-pyridin-4-ylethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[[5-[3-(dimethylamino)-1-(pyridin-4-ylmethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
CID 67054308
tert-butyl N-[2-[[4-[3-(dimethylamino)-1-(2-phenylethylcarbamoylamino)propyl]benzoyl]amino]phenyl]carbamate
CID 68807797
tert-butyl N-[2-[[4-[4-(dimethylamino)-1-(2-phenylethylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate
CID 67422457
tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(1,3-thiazol-2-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 87637634
tert-butyl N-[2-[[5-[4-(dimethylamino)-1-(thiophen-3-ylcarbamoylamino)butyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 68555285
tert-butyl N-[2-[[5-[5-morpholin-4-yl-1-(1,3-thiazol-2-ylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 87638720
tert-butyl N-[4-[[5-[5-morpholin-4-yl-1-(propylcarbamoylamino)pentyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
CID 67054141
tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(pyridin-3-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59225000
tert-butyl N-[2-[[5-[1-[(3-acetylphenyl)carbamoylamino]-4-morpholin-4-ylbutyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 68560109
tert-butyl N-[2-[[5-[[2-(dimethylamino)ethyl-(2-isocyanoethylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59225011
tert-butyl N-[2-[[5-[2-(diethylamino)ethyl-ethylcarbamoyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 145482012
N-(4-aminothiophen-3-yl)-5-[3-(dimethylamino)-1-[(3-methoxyphenyl)methylcarbamoylamino]propyl]pyridine-2-carboxamide
CID 67054273

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[3-(dimethylamino)-1-(2-pyridin-4-ylethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-[3-(dimethylamino)-1-(2-pyridin-4-ylethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 68963555) is tert-butyl N-[2-[[5-[3-(dimethylamino)-1-(2-pyridin-4-ylethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-[3-(dimethylamino)-1-(2-pyridin-4-ylethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-[3-(dimethylamino)-1-(2-pyridin-4-ylethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]phenyl]carbamate is CN(C)CCC(NC(=O)NCCc1ccncc1)c1ccc(C(=O)Nc2ccccc2NC(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl N-[2-[[5-[3-(dimethylamino)-1-(2-pyridin-4-ylethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]phenyl]carbamate?
The InChIKey is OJJCPTUCRWHTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O4/c1-30(2,3)41-29(40)36-25-9-7-6-8-24(25)34-27(38)26-11-10-22(20-33-26)23(15-19-37(4)5)35-28(39)32-18-14-21-12-16-31-17-13-21/h6-13,16-17,20,23H,14-15,18-19H2,1-5H3,(H,34,38)(H,36,40)(H2,32,35,39).
What are the key properties of tert-butyl N-[2-[[5-[3-(dimethylamino)-1-(2-pyridin-4-ylethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[5-[3-(dimethylamino)-1-(2-pyridin-4-ylethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 561.69 g/mol, XLogP of 4.61, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-[3-(dimethylamino)-1-(2-pyridin-4-ylethylcarbamoylamino)propyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 68963555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).