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

C55H96FN5O16 — CID 145317634

IUPAC6-[4-(carbonofluoridoyloxymethyl)-2-[[3-[3-[2-[[5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-6-[[2-methyl-4-[2-(methylamino)propan-2-yloxy]butan-2-yl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCNC(C)(C)OCCC(C)(C)NCC(CCCCNC(=O)COC(C)(C)CCOC(C)(C)CCNC(=O)c1cc(COC(=O)F)ccc1OC1CC(O)CC(C(=O)O)O1)NC(=O)COC(C)(C)CCOC(C)(C)CCOC
InChIInChI=1S/C55H96FN5O16/c1-50(2,21-28-73-55(11,12)57-13)60-34-39(61-45(64)37-75-54(9,10)24-30-72-52(5,6)22-27-69-14)17-15-16-25-58-44(63)36-74-53(7,8)23-29-71-51(3,4)20-26-59-47(65)41-31-38(35-70-49(56)68)18-19-42(41)76-46-33-40(62)32-43(77-46)48(66)67/h18-19,31,39-40,43,46,57,60,62H,15-17,20-30,32-37H2,1-14H3,(H,58,63)(H,59,65)(H,61,64)(H,66,67)
InChIKeyLCODOZNAKJATQT-UHFFFAOYSA-N
MW1102.39 g/mol
LogP6.24
Rot. Bonds40

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

6-[4-(carbonofluoridoyloxymethyl)-2-[[3-[3-[2-[[5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-6-[[2-methyl-4-[2-(methylamino)propan-2-yloxy]butan-2-yl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (PubChem CID 145317634) has the molecular formula C55H96FN5O16 and a molecular weight of 1102.39 g/mol. Its IUPAC name is 6-[4-(carbonofluoridoyloxymethyl)-2-[[3-[3-[2-[[5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-6-[[2-methyl-4-[2-(methylamino)propan-2-yloxy]butan-2-yl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-(carbonofluoridoyloxymethyl)-2-[[3-[3-[2-[[5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-6-[[2-methyl-4-[2-(methylamino)propan-2-yloxy]butan-2-yl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
PubChem CID145317634
Molecular FormulaC55H96FN5O16
Molecular Weight1102.39 g/mol
Exact Mass1101.68
IUPAC Name6-[4-(carbonofluoridoyloxymethyl)-2-[[3-[3-[2-[[5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-6-[[2-methyl-4-[2-(methylamino)propan-2-yloxy]butan-2-yl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
SMILESCNC(C)(C)OCCC(C)(C)NCC(CCCCNC(=O)COC(C)(C)CCOC(C)(C)CCNC(=O)c1cc(COC(=O)F)ccc1OC1CC(O)CC(C(=O)O)O1)NC(=O)COC(C)(C)CCOC(C)(C)CCOC
InChIInChI=1S/C55H96FN5O16/c1-50(2,21-28-73-55(11,12)57-13)60-34-39(61-45(64)37-75-54(9,10)24-30-72-52(5,6)22-27-69-14)17-15-16-25-58-44(63)36-74-53(7,8)23-29-71-51(3,4)20-26-59-47(65)41-31-38(35-70-49(56)68)18-19-42(41)76-46-33-40(62)32-43(77-46)48(66)67/h18-19,31,39-40,43,46,57,60,62H,15-17,20-30,32-37H2,1-14H3,(H,58,63)(H,59,65)(H,61,64)(H,66,67)
InChIKeyLCODOZNAKJATQT-UHFFFAOYSA-N
XLogP6.24
TPSA269.03 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds40
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001102.39
LogP ≤ 56.24
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-[4-(carbonofluoridoyloxymethyl)-2-[[3-[3-[2-[[5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-6-[[2-methyl-4-[2-(methylamino)propan-2-yloxy]butan-2-yl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(carbonofluoridoyloxymethyl)-2-[[3-[3-[2-[[5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-6-[[2-methyl-4-[2-(methylamino)propan-2-yloxy]butan-2-yl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[4-(carbonofluoridoyloxymethyl)-2-[[3-[3-[2-[[5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-6-[[2-methyl-4-[2-(methylamino)propan-2-yloxy]butan-2-yl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid (CID 145317634) is 6-[4-(carbonofluoridoyloxymethyl)-2-[[3-[3-[2-[[5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-6-[[2-methyl-4-[2-(methylamino)propan-2-yloxy]butan-2-yl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[4-(carbonofluoridoyloxymethyl)-2-[[3-[3-[2-[[5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-6-[[2-methyl-4-[2-(methylamino)propan-2-yloxy]butan-2-yl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[4-(carbonofluoridoyloxymethyl)-2-[[3-[3-[2-[[5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-6-[[2-methyl-4-[2-(methylamino)propan-2-yloxy]butan-2-yl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is CNC(C)(C)OCCC(C)(C)NCC(CCCCNC(=O)COC(C)(C)CCOC(C)(C)CCNC(=O)c1cc(COC(=O)F)ccc1OC1CC(O)CC(C(=O)O)O1)NC(=O)COC(C)(C)CCOC(C)(C)CCOC.
What is the InChIKey of 6-[4-(carbonofluoridoyloxymethyl)-2-[[3-[3-[2-[[5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-6-[[2-methyl-4-[2-(methylamino)propan-2-yloxy]butan-2-yl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
The InChIKey is LCODOZNAKJATQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H96FN5O16/c1-50(2,21-28-73-55(11,12)57-13)60-34-39(61-45(64)37-75-54(9,10)24-30-72-52(5,6)22-27-69-14)17-15-16-25-58-44(63)36-74-53(7,8)23-29-71-51(3,4)20-26-59-47(65)41-31-38(35-70-49(56)68)18-19-42(41)76-46-33-40(62)32-43(77-46)48(66)67/h18-19,31,39-40,43,46,57,60,62H,15-17,20-30,32-37H2,1-14H3,(H,58,63)(H,59,65)(H,61,64)(H,66,67).
What are the key properties of 6-[4-(carbonofluoridoyloxymethyl)-2-[[3-[3-[2-[[5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-6-[[2-methyl-4-[2-(methylamino)propan-2-yloxy]butan-2-yl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid?
6-[4-(carbonofluoridoyloxymethyl)-2-[[3-[3-[2-[[5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-6-[[2-methyl-4-[2-(methylamino)propan-2-yloxy]butan-2-yl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 1102.39 g/mol, XLogP of 6.24, 40 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(carbonofluoridoyloxymethyl)-2-[[3-[3-[2-[[5-[[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxyacetyl]amino]-6-[[2-methyl-4-[2-(methylamino)propan-2-yloxy]butan-2-yl]amino]hexyl]amino]-2-oxoethoxy]-3-methylbutoxy]-3-methylbutyl]carbamoyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 145317634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).