3-methylbutyl N-[5-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropoxy]carbonylamino]-6-oxo-6-(propylamino)hexyl]carbamate

C25H49N3O7 — CID 170972319

IUPAC3-methylbutyl N-[5-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropoxy]carbonylamino]-6-oxo-6-(propylamino)hexyl]carbamate
SMILESCCCNC(=O)C(CCCCNC(=O)OCCC(C)C)NC(=O)OCC(C)(C)OCC(C)(C)OC
InChIInChI=1S/C25H49N3O7/c1-9-14-26-21(29)20(12-10-11-15-27-22(30)33-16-13-19(2)3)28-23(31)34-17-25(6,7)35-18-24(4,5)32-8/h19-20H,9-18H2,1-8H3,(H,26,29)(H,27,30)(H,28,31)
InChIKeyZFONCDFKHOOKER-UHFFFAOYSA-N
MW503.68 g/mol
LogP3.77
Rot. Bonds18

About 3-methylbutyl N-[5-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropoxy]carbonylamino]-6-oxo-6-(propylamino)hexyl]carbamate

3-methylbutyl N-[5-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropoxy]carbonylamino]-6-oxo-6-(propylamino)hexyl]carbamate (PubChem CID 170972319) has the molecular formula C25H49N3O7 and a molecular weight of 503.68 g/mol. Its IUPAC name is 3-methylbutyl N-[5-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropoxy]carbonylamino]-6-oxo-6-(propylamino)hexyl]carbamate.

Molecular Properties

Compound Name3-methylbutyl N-[5-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropoxy]carbonylamino]-6-oxo-6-(propylamino)hexyl]carbamate
PubChem CID170972319
Molecular FormulaC25H49N3O7
Molecular Weight503.68 g/mol
Exact Mass503.36
IUPAC Name3-methylbutyl N-[5-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropoxy]carbonylamino]-6-oxo-6-(propylamino)hexyl]carbamate
SMILESCCCNC(=O)C(CCCCNC(=O)OCCC(C)C)NC(=O)OCC(C)(C)OCC(C)(C)OC
InChIInChI=1S/C25H49N3O7/c1-9-14-26-21(29)20(12-10-11-15-27-22(30)33-16-13-19(2)3)28-23(31)34-17-25(6,7)35-18-24(4,5)32-8/h19-20H,9-18H2,1-8H3,(H,26,29)(H,27,30)(H,28,31)
InChIKeyZFONCDFKHOOKER-UHFFFAOYSA-N
XLogP3.77
TPSA124.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.68
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-methylbutyl N-[5-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropoxy]carbonylamino]-6-oxo-6-(propylamino)hexyl]carbamate with MolForge

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Related Compounds

2-methoxyethyl N-[1-[2-[di(tetradecyl)amino]ethylamino]-6-(2-methoxyethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 176762728
hexadecyl N-[(2S)-6-amino-1-(octylamino)-1-oxohexan-2-yl]carbamate
CID 135363859
ethyl 2,6-bis(3-aminopropoxycarbonylamino)hexanoate
CID 126603912
ethyl (2S)-2,6-bis(3-aminopropoxycarbonylamino)hexanoate
CID 126603854
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
2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl N-heptatriacontan-19-ylcarbamate
CID 138487255
methyl N-[1-(4-methoxybutylamino)-6-(methoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 89290011
[2-hexadecanoyloxy-4-[[2-methyl-2-(3-methylbutoxy)propoxy]carbonylamino]butyl] hexadecanoate
CID 143880290
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
2-hydroxyethyl N-(5-methylhexyl)carbamate
CID 115327389
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404
3-octadecoxypropyl N-[6-[[3-methyl-3-(3-methylbutoxy)butyl]amino]-6-oxohexyl]carbamate
CID 88586333

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl N-[5-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropoxy]carbonylamino]-6-oxo-6-(propylamino)hexyl]carbamate?
The IUPAC name of 3-methylbutyl N-[5-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropoxy]carbonylamino]-6-oxo-6-(propylamino)hexyl]carbamate (CID 170972319) is 3-methylbutyl N-[5-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropoxy]carbonylamino]-6-oxo-6-(propylamino)hexyl]carbamate.
What is the SMILES notation for 3-methylbutyl N-[5-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropoxy]carbonylamino]-6-oxo-6-(propylamino)hexyl]carbamate?
The canonical SMILES for 3-methylbutyl N-[5-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropoxy]carbonylamino]-6-oxo-6-(propylamino)hexyl]carbamate is CCCNC(=O)C(CCCCNC(=O)OCCC(C)C)NC(=O)OCC(C)(C)OCC(C)(C)OC.
What is the InChIKey of 3-methylbutyl N-[5-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropoxy]carbonylamino]-6-oxo-6-(propylamino)hexyl]carbamate?
The InChIKey is ZFONCDFKHOOKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49N3O7/c1-9-14-26-21(29)20(12-10-11-15-27-22(30)33-16-13-19(2)3)28-23(31)34-17-25(6,7)35-18-24(4,5)32-8/h19-20H,9-18H2,1-8H3,(H,26,29)(H,27,30)(H,28,31).
What are the key properties of 3-methylbutyl N-[5-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropoxy]carbonylamino]-6-oxo-6-(propylamino)hexyl]carbamate?
3-methylbutyl N-[5-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropoxy]carbonylamino]-6-oxo-6-(propylamino)hexyl]carbamate has a molecular weight of 503.68 g/mol, XLogP of 3.77, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl N-[5-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropoxy]carbonylamino]-6-oxo-6-(propylamino)hexyl]carbamate is sourced from PubChem (CID 170972319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).