tert-butyl N-[(2S)-7-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-oxo-1-(propan-2-ylamino)heptan-2-yl]carbamate

C26H44N2O5 — CID 146665632

IUPACtert-butyl N-[(2S)-7-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-oxo-1-(propan-2-ylamino)heptan-2-yl]carbamate
SMILESCOc1c(C)c(C)c(OC)c(CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)C)c1C
InChIInChI=1S/C26H44N2O5/c1-16(2)27-24(29)21(28-25(30)33-26(6,7)8)15-13-11-12-14-20-19(5)22(31-9)17(3)18(4)23(20)32-10/h16,21H,11-15H2,1-10H3,(H,27,29)(H,28,30)/t21-/m0/s1
InChIKeyDVLJCTPCELMNDP-NRFANRHFSA-N
MW464.65 g/mol
LogP5.15
Rot. Bonds11

About tert-butyl N-[(2S)-7-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-oxo-1-(propan-2-ylamino)heptan-2-yl]carbamate

tert-butyl N-[(2S)-7-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-oxo-1-(propan-2-ylamino)heptan-2-yl]carbamate (PubChem CID 146665632) has the molecular formula C26H44N2O5 and a molecular weight of 464.65 g/mol. Its IUPAC name is tert-butyl N-[(2S)-7-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-oxo-1-(propan-2-ylamino)heptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-7-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-oxo-1-(propan-2-ylamino)heptan-2-yl]carbamate
PubChem CID146665632
Molecular FormulaC26H44N2O5
Molecular Weight464.65 g/mol
Exact Mass464.33
IUPAC Nametert-butyl N-[(2S)-7-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-oxo-1-(propan-2-ylamino)heptan-2-yl]carbamate
SMILESCOc1c(C)c(C)c(OC)c(CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)C)c1C
InChIInChI=1S/C26H44N2O5/c1-16(2)27-24(29)21(28-25(30)33-26(6,7)8)15-13-11-12-14-20-19(5)22(31-9)17(3)18(4)23(20)32-10/h16,21H,11-15H2,1-10H3,(H,27,29)(H,28,30)/t21-/m0/s1
InChIKeyDVLJCTPCELMNDP-NRFANRHFSA-N
XLogP5.15
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-4-hydroxy-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 169302219
tert-butyl N-[4-methylsulfanyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 24688995
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
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
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
methyl (2S)-7-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 145364807
tert-butyl N-[1-(tert-butylamino)-1-oxo-7-sulfanylheptan-2-yl]carbamate
CID 74073953
(2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 86666530
tert-butyl N-[(2S)-1,6-bis(methylamino)-1-oxohexan-2-yl]carbamate
CID 11097723
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(propan-2-ylamino)hexanoic acid
CID 14840637
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-7-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-oxo-1-(propan-2-ylamino)heptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-7-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-oxo-1-(propan-2-ylamino)heptan-2-yl]carbamate (CID 146665632) is tert-butyl N-[(2S)-7-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-oxo-1-(propan-2-ylamino)heptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-7-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-oxo-1-(propan-2-ylamino)heptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-7-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-oxo-1-(propan-2-ylamino)heptan-2-yl]carbamate is COc1c(C)c(C)c(OC)c(CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)C)c1C.
What is the InChIKey of tert-butyl N-[(2S)-7-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-oxo-1-(propan-2-ylamino)heptan-2-yl]carbamate?
The InChIKey is DVLJCTPCELMNDP-NRFANRHFSA-N. The full InChI is InChI=1S/C26H44N2O5/c1-16(2)27-24(29)21(28-25(30)33-26(6,7)8)15-13-11-12-14-20-19(5)22(31-9)17(3)18(4)23(20)32-10/h16,21H,11-15H2,1-10H3,(H,27,29)(H,28,30)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-7-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-oxo-1-(propan-2-ylamino)heptan-2-yl]carbamate?
tert-butyl N-[(2S)-7-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-oxo-1-(propan-2-ylamino)heptan-2-yl]carbamate has a molecular weight of 464.65 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-7-(2,5-dimethoxy-3,4,6-trimethylphenyl)-1-oxo-1-(propan-2-ylamino)heptan-2-yl]carbamate is sourced from PubChem (CID 146665632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).