tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate

C17H31F3N4O4 — CID 156823902

IUPACtert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(CCCNC(=O)CCNC=O)CC(F)(F)F
InChIInChI=1S/C17H31F3N4O4/c1-16(2,3)28-15(27)23-8-5-11-24(12-17(18,19)20)10-4-7-22-14(26)6-9-21-13-25/h13H,4-12H2,1-3H3,(H,21,25)(H,22,26)(H,23,27)
InChIKeyIZUKKYLKMXQWLC-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.41
Rot. Bonds13

About tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate

tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate (PubChem CID 156823902) has the molecular formula C17H31F3N4O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate
PubChem CID156823902
Molecular FormulaC17H31F3N4O4
Molecular Weight412.45 g/mol
Exact Mass412.23
IUPAC Nametert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN(CCCNC(=O)CCNC=O)CC(F)(F)F
InChIInChI=1S/C17H31F3N4O4/c1-16(2,3)28-15(27)23-8-5-11-24(12-17(18,19)20)10-4-7-22-14(26)6-9-21-13-25/h13H,4-12H2,1-3H3,(H,21,25)(H,22,26)(H,23,27)
InChIKeyIZUKKYLKMXQWLC-UHFFFAOYSA-N
XLogP1.41
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N1,N12-Bis(trifluoroacetyl)-N4,N8-bis(t-butoxycarbonyl)spermine
CID 389641
tert-butyl N-[2-[bis[3-(2-aminoethylamino)-3-oxopropyl]amino]ethyl]carbamate
CID 11234632
Di-tert-butylpropane-1,3-diylbis(2-(2,2,2-trifluoroacetamido)-ethylcarbamate
CID 12066941
tert-butyl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate
CID 389614
Methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium bromide
CID 10210324
Methyl-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[3-[(2,2,2-trifluoroacetyl)amino]propyl]azanium
CID 10210325
Tert-butyl (4-((tert-butoxycarbonyl)(3-(2,2,2-trifluoroacetamido)propyl)amino)butyl)(3-((tert-butoxycarbonyl)amino)propyl)carbamate
CID 15385377
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]amino]ethyl]carbamate
CID 57549962
[2-(2,2-Difluoro-ethylcarbamoyl)-ethyl]-carbamic acid tert-butyl ester
CID 59383108
[2-(2-Fluoro-ethylcarbamoyl)-ethyl]-carbamic acid tert-butyl ester
CID 86634504
(3-t-Butoxycarbonylamino-propyl)-(4-{t-butoxycarbonyl-[3-(2,2,2-trifluoroacetylamino)-propyl]-amino}butyl)-carbamic acid
CID 86640908
tert-butyl N-[4-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]butyl]-N-[3-[3-[(2,2,2-trifluoroacetyl)amino]propylamino]propyl]carbamate
CID 87221235

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate (CID 156823902) is tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCN(CCCNC(=O)CCNC=O)CC(F)(F)F.
What is the InChIKey of tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate?
The InChIKey is IZUKKYLKMXQWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4O4/c1-16(2,3)28-15(27)23-8-5-11-24(12-17(18,19)20)10-4-7-22-14(26)6-9-21-13-25/h13H,4-12H2,1-3H3,(H,21,25)(H,22,26)(H,23,27).
What are the key properties of tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate?
tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate has a molecular weight of 412.45 g/mol, XLogP of 1.41, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(3-formamidopropanoylamino)propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate is sourced from PubChem (CID 156823902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).