tert-butyl N-[2-[[4-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]benzoyl]amino]phenyl]carbamate

C31H39N5O5S — CID 58001238

IUPACtert-butyl N-[2-[[4-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)Nc2ccsc2)cc1
InChIInChI=1S/C31H39N5O5S/c1-31(2,3)41-30(39)34-27-8-5-4-7-26(27)33-28(37)24-11-9-23(10-12-24)21-36(29(38)32-25-13-20-42-22-25)15-6-14-35-16-18-40-19-17-35/h4-5,7-13,20,22H,6,14-19,21H2,1-3H3,(H,32,38)(H,33,37)(H,34,39)
InChIKeyMXSLRBRDBAIIQD-UHFFFAOYSA-N
MW593.75 g/mol
LogP6.10
Rot. Bonds10

About tert-butyl N-[2-[[4-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]benzoyl]amino]phenyl]carbamate (PubChem CID 58001238) has the molecular formula C31H39N5O5S and a molecular weight of 593.75 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]benzoyl]amino]phenyl]carbamate
PubChem CID58001238
Molecular FormulaC31H39N5O5S
Molecular Weight593.75 g/mol
Exact Mass593.27
IUPAC Nametert-butyl N-[2-[[4-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)Nc2ccsc2)cc1
InChIInChI=1S/C31H39N5O5S/c1-31(2,3)41-30(39)34-27-8-5-4-7-26(27)33-28(37)24-11-9-23(10-12-24)21-36(29(38)32-25-13-20-42-22-25)15-6-14-35-16-18-40-19-17-35/h4-5,7-13,20,22H,6,14-19,21H2,1-3H3,(H,32,38)(H,33,37)(H,34,39)
InChIKeyMXSLRBRDBAIIQD-UHFFFAOYSA-N
XLogP6.10
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.75
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[[4-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]benzoyl]amino]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyridin-4-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59224861
tert-butyl N-[2-[[5-[[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59225138
tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59225046
N-(2-aminophenyl)-5-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]pyridine-2-carboxamide
CID 59224973
tert-butyl N-[4-[2-[4-[[3-morpholin-4-ylpropyl(2-phenylethylcarbamoyl)amino]methyl]phenyl]-2-oxoethyl]thiophen-3-yl]carbamate
CID 58208198
tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59225143
tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(propylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59224937
N-(2-aminophenyl)-4-[[(4-aminophenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]methyl]benzamide
CID 58000981
tert-butyl N-[2-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59224985
tert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001000
tert-butyl N-[4-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
CID 67054334
tert-butyl N-[4-[[5-[[butan-2-ylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]thiophen-3-yl]carbamate
CID 67054128

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]benzoyl]amino]phenyl]carbamate (CID 58001238) is tert-butyl N-[2-[[4-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]benzoyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CN(CCCN2CCOCC2)C(=O)Nc2ccsc2)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is MXSLRBRDBAIIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O5S/c1-31(2,3)41-30(39)34-27-8-5-4-7-26(27)33-28(37)24-11-9-23(10-12-24)21-36(29(38)32-25-13-20-42-22-25)15-6-14-35-16-18-40-19-17-35/h4-5,7-13,20,22H,6,14-19,21H2,1-3H3,(H,32,38)(H,33,37)(H,34,39).
What are the key properties of tert-butyl N-[2-[[4-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[4-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 593.75 g/mol, XLogP of 6.10, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[3-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 58001238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).