tert-butyl N-[2-[3-[[6-[[2-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutoxy]propan-2-yl]carbamate;ethane

C46H93N5O11 — CID 145317463

IUPACtert-butyl N-[2-[3-[[6-[[2-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutoxy]propan-2-yl]carbamate;ethane
SMILESCC.COCCC(C)(C)OCCC(C)(C)OCC(=O)NC(CCCCNC(=O)COC(C)(C)CCOC(C)(C)CCN)C(=O)NC(C)(C)CCOC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C44H87N5O11.C2H6/c1-38(2,3)60-37(53)49-44(14,15)57-28-21-39(4,5)48-36(52)33(47-35(51)32-59-43(12,13)24-30-56-41(8,9)22-27-54-16)19-17-18-26-46-34(50)31-58-42(10,11)23-29-55-40(6,7)20-25-45;1-2/h33H,17-32,45H2,1-16H3,(H,46,50)(H,47,51)(H,48,52)(H,49,53);1-2H3
InChIKeyCMEGAAXSPXLKOT-UHFFFAOYSA-N
MW892.27 g/mol
LogP6.69
Rot. Bonds32

About tert-butyl N-[2-[3-[[6-[[2-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutoxy]propan-2-yl]carbamate;ethane

tert-butyl N-[2-[3-[[6-[[2-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutoxy]propan-2-yl]carbamate;ethane (PubChem CID 145317463) has the molecular formula C46H93N5O11 and a molecular weight of 892.27 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[[6-[[2-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutoxy]propan-2-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[[6-[[2-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutoxy]propan-2-yl]carbamate;ethane
PubChem CID145317463
Molecular FormulaC46H93N5O11
Molecular Weight892.27 g/mol
Exact Mass891.69
IUPAC Nametert-butyl N-[2-[3-[[6-[[2-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutoxy]propan-2-yl]carbamate;ethane
SMILESCC.COCCC(C)(C)OCCC(C)(C)OCC(=O)NC(CCCCNC(=O)COC(C)(C)CCOC(C)(C)CCN)C(=O)NC(C)(C)CCOC(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C44H87N5O11.C2H6/c1-38(2,3)60-37(53)49-44(14,15)57-28-21-39(4,5)48-36(52)33(47-35(51)32-59-43(12,13)24-30-56-41(8,9)22-27-54-16)19-17-18-26-46-34(50)31-58-42(10,11)23-29-55-40(6,7)20-25-45;1-2/h33H,17-32,45H2,1-16H3,(H,46,50)(H,47,51)(H,48,52)(H,49,53);1-2H3
InChIKeyCMEGAAXSPXLKOT-UHFFFAOYSA-N
XLogP6.69
TPSA207.03 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500892.27
LogP ≤ 56.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[3-[[6-[[2-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutoxy]propan-2-yl]carbamate;ethane with MolForge

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Related Compounds

6-formamido-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-N-(2-methyl-4-propan-2-yloxybutan-2-yl)hexanamide
CID 129180464
(2S)-2-[[2-(3-aminobutoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-[[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-[[4-(2-aminopropan-2-yloxy)-2-methylbutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-6-[3-(2-aminoethoxy)butanoylamino]hexanamide
CID 129176058
N-[5-[2,6-bis(3-sulfanylpropanoylamino)hexanoylamino]-6-[[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]amino]-6-oxohexyl]-2,6-bis(3-sulfanylpropanoylamino)hexanamide
CID 146587727
(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid
CID 122701703
(2S)-2,6-bis[[2-(2-aminoethoxy)acetyl]amino]-N-[(2S)-6-[[2-(2-aminoethoxy)acetyl]amino]-1-(2-aminooxyethylamino)-1-oxohexan-2-yl]hexanamide
CID 129175533
tert-butyl N-[6-[[(2S)-6-amino-1-[(6-amino-6-oxohexyl)amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]carbamate
CID 44626867
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
tert-butyl N-[2-[[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 170029738
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
tert-butyl (4S,7R)-7,11-bis[[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethoxy]ethoxy]ethylcarbamoyl]-6-oxoundecanoate
CID 152944153
N-butyl-2,6-bis[(2-methoxyacetyl)amino]hexanamide
CID 159839160
methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoate
CID 101379021

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[[6-[[2-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutoxy]propan-2-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[2-[3-[[6-[[2-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutoxy]propan-2-yl]carbamate;ethane (CID 145317463) is tert-butyl N-[2-[3-[[6-[[2-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutoxy]propan-2-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[2-[3-[[6-[[2-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutoxy]propan-2-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[2-[3-[[6-[[2-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutoxy]propan-2-yl]carbamate;ethane is CC.COCCC(C)(C)OCCC(C)(C)OCC(=O)NC(CCCCNC(=O)COC(C)(C)CCOC(C)(C)CCN)C(=O)NC(C)(C)CCOC(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[3-[[6-[[2-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutoxy]propan-2-yl]carbamate;ethane?
The InChIKey is CMEGAAXSPXLKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87N5O11.C2H6/c1-38(2,3)60-37(53)49-44(14,15)57-28-21-39(4,5)48-36(52)33(47-35(51)32-59-43(12,13)24-30-56-41(8,9)22-27-54-16)19-17-18-26-46-34(50)31-58-42(10,11)23-29-55-40(6,7)20-25-45;1-2/h33H,17-32,45H2,1-16H3,(H,46,50)(H,47,51)(H,48,52)(H,49,53);1-2H3.
What are the key properties of tert-butyl N-[2-[3-[[6-[[2-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutoxy]propan-2-yl]carbamate;ethane?
tert-butyl N-[2-[3-[[6-[[2-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutoxy]propan-2-yl]carbamate;ethane has a molecular weight of 892.27 g/mol, XLogP of 6.69, 32 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[[6-[[2-[4-(4-amino-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-2-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutoxy]propan-2-yl]carbamate;ethane is sourced from PubChem (CID 145317463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).