ditert-butyl (3S)-3-[[(3S)-7-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]hexanedioate

C43H82N6O13 — CID 164730231

IUPACditert-butyl (3S)-3-[[(3S)-7-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]hexanedioate
SMILESCC(C)(C)OC(=O)CC[C@@H](CC(=O)OC(C)(C)C)NC(=O)N[C@@H](CCCCn1cc(COCCOCCOCCOCCOCCOCCOCCOCCN)nn1)C(C)(C)C
InChIInChI=1S/C43H82N6O13/c1-41(2,3)37(46-40(52)45-35(32-39(51)62-43(7,8)9)13-14-38(50)61-42(4,5)6)12-10-11-16-49-33-36(47-48-49)34-60-31-30-59-29-28-58-27-26-57-25-24-56-23-22-55-21-20-54-19-18-53-17-15-44/h33,35,37H,10-32,34,44H2,1-9H3,(H2,45,46,52)/t35-,37-/m0/s1
InChIKeyHRRHCYLZPPGFPB-JSXFGMRASA-N
MW891.16 g/mol
LogP3.98
Rot. Bonds37

About ditert-butyl (3S)-3-[[(3S)-7-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]hexanedioate

ditert-butyl (3S)-3-[[(3S)-7-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]hexanedioate (PubChem CID 164730231) has the molecular formula C43H82N6O13 and a molecular weight of 891.16 g/mol. Its IUPAC name is ditert-butyl (3S)-3-[[(3S)-7-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]hexanedioate.

Molecular Properties

Compound Nameditert-butyl (3S)-3-[[(3S)-7-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]hexanedioate
PubChem CID164730231
Molecular FormulaC43H82N6O13
Molecular Weight891.16 g/mol
Exact Mass890.59
IUPAC Nameditert-butyl (3S)-3-[[(3S)-7-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]hexanedioate
SMILESCC(C)(C)OC(=O)CC[C@@H](CC(=O)OC(C)(C)C)NC(=O)N[C@@H](CCCCn1cc(COCCOCCOCCOCCOCCOCCOCCOCCN)nn1)C(C)(C)C
InChIInChI=1S/C43H82N6O13/c1-41(2,3)37(46-40(52)45-35(32-39(51)62-43(7,8)9)13-14-38(50)61-42(4,5)6)12-10-11-16-49-33-36(47-48-49)34-60-31-30-59-29-28-58-27-26-57-25-24-56-23-22-55-21-20-54-19-18-53-17-15-44/h33,35,37H,10-32,34,44H2,1-9H3,(H2,45,46,52)/t35-,37-/m0/s1
InChIKeyHRRHCYLZPPGFPB-JSXFGMRASA-N
XLogP3.98
TPSA224.30 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds37
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.16
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze ditert-butyl (3S)-3-[[(3S)-7-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]hexanedioate with MolForge

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Related Compounds

ditert-butyl (2S)-2-[[(3S)-7-[4-(aminomethyl)triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
CID 118966081
ditert-butyl (2S)-2-[[(2S)-6-[4-(6-aminohexyl)triazol-1-yl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 121295137
tert-butyl 18-[[6-[4-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-1-cyclodecyl-1-oxohexan-2-yl]amino]-18-oxooctadecanoate
CID 135254333
ditert-butyl (2S)-2-[[(3S)-7-[4-[3-(2,4-dinitrophenyl)propoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
CID 162223312
4-[2-[2-[2-[2-[2-[2-[2-[[1-(5-methylhexyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 138710009
ditert-butyl (2S)-2-[[(2S)-6-[4-[[8-[[(2S)-1-[[1-(2-aminoethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctoxy]methyl]triazol-1-yl]-1-[(2-methylpropan-2-yl)oxy]-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 146234116
(2S)-2-[[(2S)-2-[8-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]octanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 146234109
(2S,6S)-6-[[(2R)-2-benzyl-11-[[1-[5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]triazol-4-yl]methoxy]-4-oxoundecanoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-7-phenylheptanoic acid
CID 158995889
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-pentyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 138737681
tris(carbon dioxide);ditert-butyl (2S)-2-[[(3S)-7-[4-[[[8-[3-azido-5-[8-[[1-[(5S)-6-[(2-methylpropan-2-yl)oxy]-6-oxo-5-[[(3S)-2,2,6,6-tetramethylheptan-3-yl]carbamoylamino]hexyl]triazol-4-yl]methylamino]-8-oxooctanoyl]phenyl]-8-oxooctanoyl]amino]methyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
CID 165049012
2-methyl-7-[4-[2-[2-(3-oxobutoxy)ethoxy]ethoxymethyl]triazol-1-yl]heptan-3-one
CID 138632876
tert-butyl 3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078415

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3S)-3-[[(3S)-7-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]hexanedioate?
The IUPAC name of ditert-butyl (3S)-3-[[(3S)-7-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]hexanedioate (CID 164730231) is ditert-butyl (3S)-3-[[(3S)-7-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]hexanedioate.
What is the SMILES notation for ditert-butyl (3S)-3-[[(3S)-7-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]hexanedioate?
The canonical SMILES for ditert-butyl (3S)-3-[[(3S)-7-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]hexanedioate is CC(C)(C)OC(=O)CC[C@@H](CC(=O)OC(C)(C)C)NC(=O)N[C@@H](CCCCn1cc(COCCOCCOCCOCCOCCOCCOCCOCCN)nn1)C(C)(C)C.
What is the InChIKey of ditert-butyl (3S)-3-[[(3S)-7-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]hexanedioate?
The InChIKey is HRRHCYLZPPGFPB-JSXFGMRASA-N. The full InChI is InChI=1S/C43H82N6O13/c1-41(2,3)37(46-40(52)45-35(32-39(51)62-43(7,8)9)13-14-38(50)61-42(4,5)6)12-10-11-16-49-33-36(47-48-49)34-60-31-30-59-29-28-58-27-26-57-25-24-56-23-22-55-21-20-54-19-18-53-17-15-44/h33,35,37H,10-32,34,44H2,1-9H3,(H2,45,46,52)/t35-,37-/m0/s1.
What are the key properties of ditert-butyl (3S)-3-[[(3S)-7-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]hexanedioate?
ditert-butyl (3S)-3-[[(3S)-7-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]hexanedioate has a molecular weight of 891.16 g/mol, XLogP of 3.98, 37 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3S)-3-[[(3S)-7-[4-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]hexanedioate is sourced from PubChem (CID 164730231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).