6-[2-[[3-[3-[2-[[6-[[4-(2-aminopropan-2-yloxy)-2-methylbutan-2-yl]amino]-5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid

C54H94FN5O16 — CID 129180247

IUPAC6-[2-[[3-[3-[2-[[6-[[4-(2-aminopropan-2-yloxy)-2-methylbutan-2-yl]amino]-5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCOCCC(C)(C)OCCC(C)(C)OCC(=O)NC(CCCCNC(=O)COC(C)(C)CCOC(C)(C)CCNC(=O)c1cc(COC(=O)F)ccc1OC1CC(O)CC(C(=O)O)O1)CNC(C)(C)CCOC(C)(C)N
InChIInChI=1S/C54H94FN5O16/c1-49(2,20-27-72-54(11,12)56)59-33-38(60-44(63)36-74-53(9,10)23-29-71-51(5,6)21-26-68-13)16-14-15-24-57-43(62)35-73-52(7,8)22-28-70-50(3,4)19-25-58-46(64)40-30-37(34-69-48(55)67)17-18-41(40)75-45-32-39(61)31-42(76-45)47(65)66/h17-18,30,38-39,42,45,59,61H,14-16,19-29,31-36,56H2,1-13H3,(H,57,62)(H,58,64)(H,60,63)(H,65,66)
InChIKeyHNSJQHLHBPFHQM-UHFFFAOYSA-N
MW1088.36 g/mol
LogP5.98
Rot. Bonds39

About 6-[2-[[3-[3-[2-[[6-[[4-(2-aminopropan-2-yloxy)-2-methylbutan-2-yl]amino]-5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid

6-[2-[[3-[3-[2-[[6-[[4-(2-aminopropan-2-yloxy)-2-methylbutan-2-yl]amino]-5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 129180247) has the molecular formula C54H94FN5O16 and a molecular weight of 1088.36 g/mol. Its IUPAC name is 6-[2-[[3-[3-[2-[[6-[[4-(2-aminopropan-2-yloxy)-2-methylbutan-2-yl]amino]-5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-[[3-[3-[2-[[6-[[4-(2-aminopropan-2-yloxy)-2-methylbutan-2-yl]amino]-5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
PubChem CID129180247
Molecular FormulaC54H94FN5O16
Molecular Weight1088.36 g/mol
Exact Mass1087.67
IUPAC Name6-[2-[[3-[3-[2-[[6-[[4-(2-aminopropan-2-yloxy)-2-methylbutan-2-yl]amino]-5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCOCCC(C)(C)OCCC(C)(C)OCC(=O)NC(CCCCNC(=O)COC(C)(C)CCOC(C)(C)CCNC(=O)c1cc(COC(=O)F)ccc1OC1CC(O)CC(C(=O)O)O1)CNC(C)(C)CCOC(C)(C)N
InChIInChI=1S/C54H94FN5O16/c1-49(2,20-27-72-54(11,12)56)59-33-38(60-44(63)36-74-53(9,10)23-29-71-51(5,6)21-26-68-13)16-14-15-24-57-43(62)35-73-52(7,8)22-28-70-50(3,4)19-25-58-46(64)40-30-37(34-69-48(55)67)17-18-41(40)75-45-32-39(61)31-42(76-45)47(65)66/h17-18,30,38-39,42,45,59,61H,14-16,19-29,31-36,56H2,1-13H3,(H,57,62)(H,58,64)(H,60,63)(H,65,66)
InChIKeyHNSJQHLHBPFHQM-UHFFFAOYSA-N
XLogP5.98
TPSA283.02 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds39
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001088.36
LogP ≤ 55.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 6-[2-[[3-[3-[2-[[6-[[4-(2-aminopropan-2-yloxy)-2-methylbutan-2-yl]amino]-5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[3-[3-[2-[[6-[[4-(2-aminopropan-2-yloxy)-2-methylbutan-2-yl]amino]-5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[2-[[3-[3-[2-[[6-[[4-(2-aminopropan-2-yloxy)-2-methylbutan-2-yl]amino]-5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 129180247) is 6-[2-[[3-[3-[2-[[6-[[4-(2-aminopropan-2-yloxy)-2-methylbutan-2-yl]amino]-5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[2-[[3-[3-[2-[[6-[[4-(2-aminopropan-2-yloxy)-2-methylbutan-2-yl]amino]-5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[2-[[3-[3-[2-[[6-[[4-(2-aminopropan-2-yloxy)-2-methylbutan-2-yl]amino]-5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid is COCCC(C)(C)OCCC(C)(C)OCC(=O)NC(CCCCNC(=O)COC(C)(C)CCOC(C)(C)CCNC(=O)c1cc(COC(=O)F)ccc1OC1CC(O)CC(C(=O)O)O1)CNC(C)(C)CCOC(C)(C)N.
What is the InChIKey of 6-[2-[[3-[3-[2-[[6-[[4-(2-aminopropan-2-yloxy)-2-methylbutan-2-yl]amino]-5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is HNSJQHLHBPFHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H94FN5O16/c1-49(2,20-27-72-54(11,12)56)59-33-38(60-44(63)36-74-53(9,10)23-29-71-51(5,6)21-26-68-13)16-14-15-24-57-43(62)35-73-52(7,8)22-28-70-50(3,4)19-25-58-46(64)40-30-37(34-69-48(55)67)17-18-41(40)75-45-32-39(61)31-42(76-45)47(65)66/h17-18,30,38-39,42,45,59,61H,14-16,19-29,31-36,56H2,1-13H3,(H,57,62)(H,58,64)(H,60,63)(H,65,66).
What are the key properties of 6-[2-[[3-[3-[2-[[6-[[4-(2-aminopropan-2-yloxy)-2-methylbutan-2-yl]amino]-5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid?
6-[2-[[3-[3-[2-[[6-[[4-(2-aminopropan-2-yloxy)-2-methylbutan-2-yl]amino]-5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1088.36 g/mol, XLogP of 5.98, 39 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[3-[3-[2-[[6-[[4-(2-aminopropan-2-yloxy)-2-methylbutan-2-yl]amino]-5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]-4-(carbonofluoridoyloxymethyl)phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 129180247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).