tert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate

C22H35N3O4 — CID 108921611

IUPACtert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCCCNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H35N3O4/c1-21(2,3)17-10-8-16(9-11-17)19(27)24-14-7-13-23-18(26)12-15-25-20(28)29-22(4,5)6/h8-11H,7,12-15H2,1-6H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyDNGDZTKFHTYMRH-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.13
Rot. Bonds8

About tert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate (PubChem CID 108921611) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
PubChem CID108921611
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Nametert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCCCNC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H35N3O4/c1-21(2,3)17-10-8-16(9-11-17)19(27)24-14-7-13-23-18(26)12-15-25-20(28)29-22(4,5)6/h8-11H,7,12-15H2,1-6H3,(H,23,26)(H,24,27)(H,25,28)
InChIKeyDNGDZTKFHTYMRH-UHFFFAOYSA-N
XLogP3.13
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[3-[(4-methylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921542
tert-butyl N-[3-(3-benzamidopropylamino)-3-oxopropyl]carbamate
CID 108921630
tert-butyl N-[3-[3-[(3,4-dimethylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate
CID 108921652
4-tert-butyl-N-[3-(3-methoxypropylamino)-3-oxopropyl]benzamide
CID 4062495
tert-butyl N-[3-[(4-hydroxybenzoyl)amino]propyl]carbamate
CID 118973665
tert-butyl N-[3-(pyridine-4-carbonylamino)propyl]carbamate
CID 18510355
tert-butyl N-[3-oxo-3-[3-[(2-sulfanylbenzoyl)amino]propylamino]propyl]carbamate
CID 108921617
tert-butyl N-[3-[(4-isocyanobenzoyl)amino]propyl]carbamate
CID 140808849
tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate
CID 10875262
tert-butyl N-[3-[3-[[2-(2-methylphenyl)acetyl]amino]propylamino]-3-oxopropyl]carbamate
CID 108921667
tert-butyl N-[3-oxo-3-[3-(pyridine-2-carbonylamino)propylamino]propyl]carbamate
CID 108921655
4-tert-butyl-N-[6-[(4-tert-butylbenzoyl)amino]hexyl]benzamide
CID 3415356

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate (CID 108921611) is tert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCCCNC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate?
The InChIKey is DNGDZTKFHTYMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-21(2,3)17-10-8-16(9-11-17)19(27)24-14-7-13-23-18(26)12-15-25-20(28)29-22(4,5)6/h8-11H,7,12-15H2,1-6H3,(H,23,26)(H,24,27)(H,25,28).
What are the key properties of tert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate has a molecular weight of 405.54 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[(4-tert-butylbenzoyl)amino]propylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 108921611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).