tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate

C24H39N3O6 — CID 134356816

IUPACtert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate
SMILESCOC(C)(C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)COc1cc(C)nc(C)c1
InChIInChI=1S/C24H39N3O6/c1-16-13-18(14-17(2)26-16)32-15-20(28)19(27-21(29)24(6,7)31-8)11-9-10-12-25-22(30)33-23(3,4)5/h13-14,19H,9-12,15H2,1-8H3,(H,25,30)(H,27,29)/t19-/m0/s1
InChIKeyMZAWHFLAKGFKGQ-IBGZPJMESA-N
MW465.59 g/mol
LogP3.25
Rot. Bonds12

About tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate

tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate (PubChem CID 134356816) has the molecular formula C24H39N3O6 and a molecular weight of 465.59 g/mol. Its IUPAC name is tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate
PubChem CID134356816
Molecular FormulaC24H39N3O6
Molecular Weight465.59 g/mol
Exact Mass465.28
IUPAC Nametert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate
SMILESCOC(C)(C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)COc1cc(C)nc(C)c1
InChIInChI=1S/C24H39N3O6/c1-16-13-18(14-17(2)26-16)32-15-20(28)19(27-21(29)24(6,7)31-8)11-9-10-12-25-22(30)33-23(3,4)5/h13-14,19H,9-12,15H2,1-8H3,(H,25,30)(H,27,29)/t19-/m0/s1
InChIKeyMZAWHFLAKGFKGQ-IBGZPJMESA-N
XLogP3.25
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]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-[1-[[(4S)-6-[(2,6-dimethyl-4-pyridinyl)oxy]-5-hydroxy-4-[(2-methoxy-2-methylpropanoyl)amino]hexyl]amino]ethenyl]carbamate
CID 165028617
tert-butyl N-[(5S)-7-chloro-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate;tert-butyl N-[(5S)-5-[(2-methoxy-2-methylpropanoyl)amino]-7-(1,2-oxazol-3-yloxy)-6-oxoheptyl]carbamate;methane;1,2-oxazol-3-one
CID 159118626
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
[8-[(2-methylpropan-2-yl)oxycarbonylamino]-1-naphthalen-2-yl-1,3-dioxooctan-4-yl]carbamic acid
CID 68894907
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanethioic S-acid
CID 59548988
tert-butyl N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]propyl]carbamate
CID 115611755
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
tert-butyl N-[(2S)-1-[[(2S)-1-[12-[[(2S)-2,6-bis[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoyl]amino]dodecylamino]-6-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-1-oxohexan-2-yl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 101370072
chloro (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate;1,1-diiodoethene;methane;methyl (2S)-2-[(2-methoxy-2-methylpropanoyl)amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 164987066
[4-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyloxy]-3-methoxyphenyl] 2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 172728689
tert-butyl N-[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(naphthalen-2-ylamino)-1-oxohexan-2-yl]carbamate
CID 135564367
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 166999411

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate (CID 134356816) is tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate is COC(C)(C)C(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)COc1cc(C)nc(C)c1.
What is the InChIKey of tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate?
The InChIKey is MZAWHFLAKGFKGQ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H39N3O6/c1-16-13-18(14-17(2)26-16)32-15-20(28)19(27-21(29)24(6,7)31-8)11-9-10-12-25-22(30)33-23(3,4)5/h13-14,19H,9-12,15H2,1-8H3,(H,25,30)(H,27,29)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate?
tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate has a molecular weight of 465.59 g/mol, XLogP of 3.25, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-7-[(2,6-dimethyl-4-pyridinyl)oxy]-5-[(2-methoxy-2-methylpropanoyl)amino]-6-oxoheptyl]carbamate is sourced from PubChem (CID 134356816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).