tert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate

C21H40N4O4 — CID 10787851

IUPACtert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCN(CCCC#N)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H40N4O4/c1-20(2,3)28-18(26)23-13-8-10-16-25(15-9-7-12-22)17-11-14-24-19(27)29-21(4,5)6/h7-11,13-17H2,1-6H3,(H,23,26)(H,24,27)
InChIKeyCHYYVWABTDTZKY-UHFFFAOYSA-N
MW412.58 g/mol
LogP3.81
Rot. Bonds12

About tert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate

tert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate (PubChem CID 10787851) has the molecular formula C21H40N4O4 and a molecular weight of 412.58 g/mol. Its IUPAC name is tert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate
PubChem CID10787851
Molecular FormulaC21H40N4O4
Molecular Weight412.58 g/mol
Exact Mass412.30
IUPAC Nametert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCN(CCCC#N)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C21H40N4O4/c1-20(2,3)28-18(26)23-13-8-10-16-25(15-9-7-12-22)17-11-14-24-19(27)29-21(4,5)6/h7-11,13-17H2,1-6H3,(H,23,26)(H,24,27)
InChIKeyCHYYVWABTDTZKY-UHFFFAOYSA-N
XLogP3.81
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[3-cyanopropyl-[4-[3-cyanopropyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]amino]propyl]carbamate
CID 11092722
tert-butyl N-[6-[bis(2-cyanoethyl)amino]hexyl]carbamate
CID 59987226
tert-butyl N-(4-cyanobutyl)carbamate
CID 45091902
tert-butyl N-[4-[4-[bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]butyl]carbamate
CID 170606638
tert-butyl N-[6-[2-[bis(2-cyanoethyl)amino]ethyl-[2-[2-cyanoethyl(2-isocyanoethyl)amino]ethyl]amino]hexyl]carbamate
CID 58892752
tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]butyl]carbamate
CID 14701445
tert-butyl N-(2-cyanoethyl)-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 11336791
3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 169130897
3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 71722610
tert-butyl N-[6-(2-cyanoethylamino)hexyl]-N-[12-[(2-methylpropan-2-yl)oxycarbonyl-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]dodecyl]carbamate
CID 11093883
tert-butyl N-[6-[bis[2-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]ethyl]amino]hexyl]carbamate
CID 59987238
tert-butyl N-[3-[3-aminopropyl(propyl)amino]propyl]carbamate
CID 170082175

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate (CID 10787851) is tert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCCN(CCCC#N)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate?
The InChIKey is CHYYVWABTDTZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O4/c1-20(2,3)28-18(26)23-13-8-10-16-25(15-9-7-12-22)17-11-14-24-19(27)29-21(4,5)6/h7-11,13-17H2,1-6H3,(H,23,26)(H,24,27).
What are the key properties of tert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate?
tert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate has a molecular weight of 412.58 g/mol, XLogP of 3.81, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-cyanopropyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]propyl]carbamate is sourced from PubChem (CID 10787851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).