tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate

C22H38N4O4 — CID 143983002

IUPACtert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1cc(N)cc(CCCNC(=O)OC(C)(C)C)c1N
InChIInChI=1S/C22H38N4O4/c1-21(2,3)29-19(27)25-11-7-9-15-13-17(23)14-16(18(15)24)10-8-12-26-20(28)30-22(4,5)6/h13-14H,7-12,23-24H2,1-6H3,(H,25,27)(H,26,28)
InChIKeyGQCLCZGGMGYTPQ-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.77
Rot. Bonds8

About tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate

tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate (PubChem CID 143983002) has the molecular formula C22H38N4O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate
PubChem CID143983002
Molecular FormulaC22H38N4O4
Molecular Weight422.57 g/mol
Exact Mass422.29
IUPAC Nametert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1cc(N)cc(CCCNC(=O)OC(C)(C)C)c1N
InChIInChI=1S/C22H38N4O4/c1-21(2,3)29-19(27)25-11-7-9-15-13-17(23)14-16(18(15)24)10-8-12-26-20(28)30-22(4,5)6/h13-14H,7-12,23-24H2,1-6H3,(H,25,27)(H,26,28)
InChIKeyGQCLCZGGMGYTPQ-UHFFFAOYSA-N
XLogP3.77
TPSA128.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[3-(5-amino-3-pyridinyl)propyl]carbamate
CID 122510246
tert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate
CID 106890847
tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate
CID 91048195
tert-butyl N-[3-(4-amino-2-cyano-5-methylphenyl)propyl]carbamate
CID 130270935
tert-butyl N-[3-[[2-(4-aminophenyl)acetyl]amino]propyl]carbamate
CID 104932589
tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
CID 122523747
methyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate
CID 146312405
tert-butyl N-[3-[5-amino-2-[3-methyl-5-(trifluoromethyl)phenoxy]phenyl]propyl]carbamate
CID 123384327
tert-butyl N-[3-[3-[4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-5-(trifluoromethyl)phenyl]propyl]carbamate
CID 158196920
tert-butyl N-[3-[2-[(E)-3-hydroxyprop-1-enyl]phenyl]propyl]carbamate
CID 58241890
tert-butyl N-[4-(3,5-dimethylanilino)butyl]carbamate
CID 101399946

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate (CID 143983002) is tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate is CC(C)(C)OC(=O)NCCCc1cc(N)cc(CCCNC(=O)OC(C)(C)C)c1N.
What is the InChIKey of tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate?
The InChIKey is GQCLCZGGMGYTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O4/c1-21(2,3)29-19(27)25-11-7-9-15-13-17(23)14-16(18(15)24)10-8-12-26-20(28)30-22(4,5)6/h13-14H,7-12,23-24H2,1-6H3,(H,25,27)(H,26,28).
What are the key properties of tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate?
tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate has a molecular weight of 422.57 g/mol, XLogP of 3.77, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2,5-diamino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]propyl]carbamate is sourced from PubChem (CID 143983002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).