tert-butyl N-[2-methyl-4-[2-methyl-5-[[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butyl]amino]-5-oxopentan-2-yl]oxybutan-2-yl]carbamate

C29H57N3O6 — CID 170128014

IUPACtert-butyl N-[2-methyl-4-[2-methyl-5-[[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butyl]amino]-5-oxopentan-2-yl]oxybutan-2-yl]carbamate
SMILESCCC(=O)NC(C)(C)CCOC(C)(C)CCNC(=O)CCC(C)(C)OCCC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H57N3O6/c1-13-22(33)31-26(5,6)17-20-37-29(11,12)16-19-30-23(34)14-15-28(9,10)36-21-18-27(7,8)32-24(35)38-25(2,3)4/h13-21H2,1-12H3,(H,30,34)(H,31,33)(H,32,35)
InChIKeyTZCZKDUZHOQANL-UHFFFAOYSA-N
MW543.79 g/mol
LogP5.25
Rot. Bonds17

About tert-butyl N-[2-methyl-4-[2-methyl-5-[[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butyl]amino]-5-oxopentan-2-yl]oxybutan-2-yl]carbamate

tert-butyl N-[2-methyl-4-[2-methyl-5-[[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butyl]amino]-5-oxopentan-2-yl]oxybutan-2-yl]carbamate (PubChem CID 170128014) has the molecular formula C29H57N3O6 and a molecular weight of 543.79 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-4-[2-methyl-5-[[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butyl]amino]-5-oxopentan-2-yl]oxybutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-4-[2-methyl-5-[[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butyl]amino]-5-oxopentan-2-yl]oxybutan-2-yl]carbamate
PubChem CID170128014
Molecular FormulaC29H57N3O6
Molecular Weight543.79 g/mol
Exact Mass543.42
IUPAC Nametert-butyl N-[2-methyl-4-[2-methyl-5-[[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butyl]amino]-5-oxopentan-2-yl]oxybutan-2-yl]carbamate
SMILESCCC(=O)NC(C)(C)CCOC(C)(C)CCNC(=O)CCC(C)(C)OCCC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C29H57N3O6/c1-13-22(33)31-26(5,6)17-20-37-29(11,12)16-19-30-23(34)14-15-28(9,10)36-21-18-27(7,8)32-24(35)38-25(2,3)4/h13-21H2,1-12H3,(H,30,34)(H,31,33)(H,32,35)
InChIKeyTZCZKDUZHOQANL-UHFFFAOYSA-N
XLogP5.25
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.79
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[2-methyl-4-[2-methyl-5-[[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butyl]amino]-5-oxopentan-2-yl]oxybutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentanoyl]amino]butoxy]carbamate
CID 142997826
2,2-dimethyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxybutanoic acid
CID 123714443
4-methyl-4-[[4-methyl-4-[[4-methyl-4-[[4-methyl-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 102113261
[2-hydroxy-3-[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butoxy]propyl]-trimethylazanium
CID 89209628
N-[3-methyl-3-(3-methylbutoxy)butyl]propanamide
CID 147929425
4-butoxy-4-methyl-N-propylpentanamide
CID 156884877
N-[3-[3-(ethylamino)-3-oxopropoxy]-3-methylbutyl]butanamide
CID 146942531
tert-butyl N-[3-(3-bromobutoxy)-3-methylbutyl]carbamate
CID 167168575
methyl N-[2-methyl-4-(2-methyl-5-oxopentan-2-yl)oxybutan-2-yl]carbamate
CID 166658175
tert-butyl N-[2-(butanoylamino)ethyl]carbamate
CID 88931890
N-(3,3-dimethylbutyl)-4-[3-(2,2-dimethylpropylsulfanyl)-3-methylbutoxy]-4-methylpentanamide
CID 134175289
N-[3-(3-acetamido-3-methylbutoxy)-3-aminobutyl]propanamide;ethane
CID 155721213

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-4-[2-methyl-5-[[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butyl]amino]-5-oxopentan-2-yl]oxybutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-4-[2-methyl-5-[[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butyl]amino]-5-oxopentan-2-yl]oxybutan-2-yl]carbamate (CID 170128014) is tert-butyl N-[2-methyl-4-[2-methyl-5-[[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butyl]amino]-5-oxopentan-2-yl]oxybutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-4-[2-methyl-5-[[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butyl]amino]-5-oxopentan-2-yl]oxybutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-4-[2-methyl-5-[[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butyl]amino]-5-oxopentan-2-yl]oxybutan-2-yl]carbamate is CCC(=O)NC(C)(C)CCOC(C)(C)CCNC(=O)CCC(C)(C)OCCC(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-methyl-4-[2-methyl-5-[[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butyl]amino]-5-oxopentan-2-yl]oxybutan-2-yl]carbamate?
The InChIKey is TZCZKDUZHOQANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57N3O6/c1-13-22(33)31-26(5,6)17-20-37-29(11,12)16-19-30-23(34)14-15-28(9,10)36-21-18-27(7,8)32-24(35)38-25(2,3)4/h13-21H2,1-12H3,(H,30,34)(H,31,33)(H,32,35).
What are the key properties of tert-butyl N-[2-methyl-4-[2-methyl-5-[[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butyl]amino]-5-oxopentan-2-yl]oxybutan-2-yl]carbamate?
tert-butyl N-[2-methyl-4-[2-methyl-5-[[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butyl]amino]-5-oxopentan-2-yl]oxybutan-2-yl]carbamate has a molecular weight of 543.79 g/mol, XLogP of 5.25, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-4-[2-methyl-5-[[3-methyl-3-[3-methyl-3-(propanoylamino)butoxy]butyl]amino]-5-oxopentan-2-yl]oxybutan-2-yl]carbamate is sourced from PubChem (CID 170128014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).