tert-butyl N-[(2S)-6-amino-1-[2-[di(tetradecyl)amino]ethylamino]-1-oxohexan-2-yl]carbamate

C41H84N4O3 — CID 123484392

IUPACtert-butyl N-[(2S)-6-amino-1-[2-[di(tetradecyl)amino]ethylamino]-1-oxohexan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)CCNC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C41H84N4O3/c1-6-8-10-12-14-16-18-20-22-24-26-30-35-45(36-31-27-25-23-21-19-17-15-13-11-9-7-2)37-34-43-39(46)38(32-28-29-33-42)44-40(47)48-41(3,4)5/h38H,6-37,42H2,1-5H3,(H,43,46)(H,44,47)/t38-/m0/s1
InChIKeyNAMDVXQZEAFHOV-LHEWISCISA-N
MW681.15 g/mol
LogP10.83
Rot. Bonds35

About tert-butyl N-[(2S)-6-amino-1-[2-[di(tetradecyl)amino]ethylamino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-6-amino-1-[2-[di(tetradecyl)amino]ethylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 123484392) has the molecular formula C41H84N4O3 and a molecular weight of 681.15 g/mol. Its IUPAC name is tert-butyl N-[(2S)-6-amino-1-[2-[di(tetradecyl)amino]ethylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-6-amino-1-[2-[di(tetradecyl)amino]ethylamino]-1-oxohexan-2-yl]carbamate
PubChem CID123484392
Molecular FormulaC41H84N4O3
Molecular Weight681.15 g/mol
Exact Mass680.65
IUPAC Nametert-butyl N-[(2S)-6-amino-1-[2-[di(tetradecyl)amino]ethylamino]-1-oxohexan-2-yl]carbamate
SMILESCCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)CCNC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C41H84N4O3/c1-6-8-10-12-14-16-18-20-22-24-26-30-35-45(36-31-27-25-23-21-19-17-15-13-11-9-7-2)37-34-43-39(46)38(32-28-29-33-42)44-40(47)48-41(3,4)5/h38H,6-37,42H2,1-5H3,(H,43,46)(H,44,47)/t38-/m0/s1
InChIKeyNAMDVXQZEAFHOV-LHEWISCISA-N
XLogP10.83
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.15
LogP ≤ 510.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-6-amino-1-[2-[di(tetradecyl)amino]ethylamino]-1-oxohexan-2-yl]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

tert-butyl N-[2-(diheptylamino)ethyl]carbamate
CID 86645270
tert-butyl N-[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-1-oxohexan-2-yl]carbamate
CID 59033722
methyl 2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
CID 54307119
2-methoxyethyl N-[1-[2-[di(tetradecyl)amino]ethylamino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 176762728
12-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]dodecanoic acid
CID 18512804
butyl 2-[[6-amino-2-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexanoyl]amino]acetate
CID 167423911
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
N-[(2S)-6-amino-1-oxo-1-(tetradecylamino)hexan-2-yl]-N'-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylpropanediamide
CID 102434568
2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]pentanoic acid
CID 88772976
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
tert-butyl 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 18185129
hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate
CID 135363859

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-6-amino-1-[2-[di(tetradecyl)amino]ethylamino]-1-oxohexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-6-amino-1-[2-[di(tetradecyl)amino]ethylamino]-1-oxohexan-2-yl]carbamate (CID 123484392) is tert-butyl N-[(2S)-6-amino-1-[2-[di(tetradecyl)amino]ethylamino]-1-oxohexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-6-amino-1-[2-[di(tetradecyl)amino]ethylamino]-1-oxohexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-6-amino-1-[2-[di(tetradecyl)amino]ethylamino]-1-oxohexan-2-yl]carbamate is CCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)CCNC(=O)[C@H](CCCCN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-6-amino-1-[2-[di(tetradecyl)amino]ethylamino]-1-oxohexan-2-yl]carbamate?
The InChIKey is NAMDVXQZEAFHOV-LHEWISCISA-N. The full InChI is InChI=1S/C41H84N4O3/c1-6-8-10-12-14-16-18-20-22-24-26-30-35-45(36-31-27-25-23-21-19-17-15-13-11-9-7-2)37-34-43-39(46)38(32-28-29-33-42)44-40(47)48-41(3,4)5/h38H,6-37,42H2,1-5H3,(H,43,46)(H,44,47)/t38-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-6-amino-1-[2-[di(tetradecyl)amino]ethylamino]-1-oxohexan-2-yl]carbamate?
tert-butyl N-[(2S)-6-amino-1-[2-[di(tetradecyl)amino]ethylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 681.15 g/mol, XLogP of 10.83, 35 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-6-amino-1-[2-[di(tetradecyl)amino]ethylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 123484392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).