tert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate

C32H41N5O4 — CID 58001000

IUPACtert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate
SMILESCc1ccc(NC(=O)N(CCCN(C)C)Cc2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C32H41N5O4/c1-23-12-18-26(19-13-23)33-30(39)37(21-9-20-36(5)6)22-24-14-16-25(17-15-24)29(38)34-27-10-7-8-11-28(27)35-31(40)41-32(2,3)4/h7-8,10-19H,9,20-22H2,1-6H3,(H,33,39)(H,34,38)(H,35,40)
InChIKeyCRTILWLNKPGBRF-UHFFFAOYSA-N
MW559.71 g/mol
LogP6.58
Rot. Bonds10

About tert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate (PubChem CID 58001000) has the molecular formula C32H41N5O4 and a molecular weight of 559.71 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate
PubChem CID58001000
Molecular FormulaC32H41N5O4
Molecular Weight559.71 g/mol
Exact Mass559.32
IUPAC Nametert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate
SMILESCc1ccc(NC(=O)N(CCCN(C)C)Cc2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C32H41N5O4/c1-23-12-18-26(19-13-23)33-30(39)37(21-9-20-36(5)6)22-24-14-16-25(17-15-24)29(38)34-27-10-7-8-11-28(27)35-31(40)41-32(2,3)4/h7-8,10-19H,9,20-22H2,1-6H3,(H,33,39)(H,34,38)(H,35,40)
InChIKeyCRTILWLNKPGBRF-UHFFFAOYSA-N
XLogP6.58
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[4-[[(4-chlorophenyl)carbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001276
tert-butyl N-[2-[[4-[[[4-(dimethylamino)phenyl]carbamoyl-(pyridin-4-ylmethyl)amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58000940
tert-butyl N-[2-[[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]-[(4-nitrophenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001188
methyl 4-[[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl-[3-(dimethylamino)propyl]carbamoyl]amino]benzoate
CID 58001300
tert-butyl N-[2-[[5-[[3-(dimethylamino)propyl-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 145488666
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-morpholin-4-ylpropyl(thiophen-3-ylcarbamoyl)amino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001238
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-[[5-[[3-(dimethylamino)propyl-(phenacylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59224916
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-[[5-[[1,3-benzothiazol-2-ylcarbamoyl-[3-(dimethylamino)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59224897

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate (CID 58001000) is tert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate is Cc1ccc(NC(=O)N(CCCN(C)C)Cc2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is CRTILWLNKPGBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O4/c1-23-12-18-26(19-13-23)33-30(39)37(21-9-20-36(5)6)22-24-14-16-25(17-15-24)29(38)34-27-10-7-8-11-28(27)35-31(40)41-32(2,3)4/h7-8,10-19H,9,20-22H2,1-6H3,(H,33,39)(H,34,38)(H,35,40).
What are the key properties of tert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 559.71 g/mol, XLogP of 6.58, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[3-(dimethylamino)propyl-[(4-methylphenyl)carbamoyl]amino]methyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 58001000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).