6-[4-[[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[3-[[6-[N-[(2-ethenylphenyl)methyl]-2-methylanilino]-6-oxohexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C66H87N7O16 — CID 166973470

IUPAC6-[4-[[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[3-[[6-[N-[(2-ethenylphenyl)methyl]-2-methylanilino]-6-oxohexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC=Cc1ccccc1CN(C(=O)CCCCC(=O)NCCC(=O)Nc1cc(COC(=O)Nc2cccc(C(C)(C)[C@@H](NC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)c2)ccc1OC1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1C
InChIInChI=1S/C66H87N7O16/c1-13-42-22-15-16-23-43(42)36-73(47-26-17-14-21-39(47)4)52(76)28-19-18-27-50(74)68-32-31-51(75)70-46-34-41(29-30-49(46)88-63-55(79)53(77)54(78)56(89-63)62(84)85)37-87-64(86)69-45-25-20-24-44(35-45)66(9,10)57(67-11)59(80)71-58(65(6,7)8)60(81)72(12)48(38(2)3)33-40(5)61(82)83/h13-17,20-26,29-30,33-35,38,48,53-58,63,67,77-79H,1,18-19,27-28,31-32,36-37H2,2-12H3,(H,68,74)(H,69,86)(H,70,75)(H,71,80)(H,82,83)(H,84,85)/b40-33+/t48-,53?,54?,55?,56?,57+,58-,63?/m1/s1
InChIKeyNXZWMXQOYWQIQE-GDJUSJOFSA-N
MW1234.45 g/mol
LogP6.81
Rot. Bonds29

About 6-[4-[[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[3-[[6-[N-[(2-ethenylphenyl)methyl]-2-methylanilino]-6-oxohexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[4-[[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[3-[[6-[N-[(2-ethenylphenyl)methyl]-2-methylanilino]-6-oxohexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 166973470) has the molecular formula C66H87N7O16 and a molecular weight of 1234.45 g/mol. Its IUPAC name is 6-[4-[[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[3-[[6-[N-[(2-ethenylphenyl)methyl]-2-methylanilino]-6-oxohexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[3-[[6-[N-[(2-ethenylphenyl)methyl]-2-methylanilino]-6-oxohexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID166973470
Molecular FormulaC66H87N7O16
Molecular Weight1234.45 g/mol
Exact Mass1233.62
IUPAC Name6-[4-[[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[3-[[6-[N-[(2-ethenylphenyl)methyl]-2-methylanilino]-6-oxohexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESC=Cc1ccccc1CN(C(=O)CCCCC(=O)NCCC(=O)Nc1cc(COC(=O)Nc2cccc(C(C)(C)[C@@H](NC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)c2)ccc1OC1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1C
InChIInChI=1S/C66H87N7O16/c1-13-42-22-15-16-23-43(42)36-73(47-26-17-14-21-39(47)4)52(76)28-19-18-27-50(74)68-32-31-51(75)70-46-34-41(29-30-49(46)88-63-55(79)53(77)54(78)56(89-63)62(84)85)37-87-64(86)69-45-25-20-24-44(35-45)66(9,10)57(67-11)59(80)71-58(65(6,7)8)60(81)72(12)48(38(2)3)33-40(5)61(82)83/h13-17,20-26,29-30,33-35,38,48,53-58,63,67,77-79H,1,18-19,27-28,31-32,36-37H2,2-12H3,(H,68,74)(H,69,86)(H,70,75)(H,71,80)(H,82,83)(H,84,85)/b40-33+/t48-,53?,54?,55?,56?,57+,58-,63?/m1/s1
InChIKeyNXZWMXQOYWQIQE-GDJUSJOFSA-N
XLogP6.81
TPSA332.03 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001234.45
LogP ≤ 56.81
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[4-[[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[3-[[6-[N-[(2-ethenylphenyl)methyl]-2-methylanilino]-6-oxohexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[3-[[6-[N-[(2-ethenylphenyl)methyl]-2-methylanilino]-6-oxohexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[4-[[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[3-[[6-[N-[(2-ethenylphenyl)methyl]-2-methylanilino]-6-oxohexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 166973470) is 6-[4-[[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[3-[[6-[N-[(2-ethenylphenyl)methyl]-2-methylanilino]-6-oxohexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[4-[[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[3-[[6-[N-[(2-ethenylphenyl)methyl]-2-methylanilino]-6-oxohexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[4-[[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[3-[[6-[N-[(2-ethenylphenyl)methyl]-2-methylanilino]-6-oxohexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is C=Cc1ccccc1CN(C(=O)CCCCC(=O)NCCC(=O)Nc1cc(COC(=O)Nc2cccc(C(C)(C)[C@@H](NC)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)c2)ccc1OC1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1C.
What is the InChIKey of 6-[4-[[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[3-[[6-[N-[(2-ethenylphenyl)methyl]-2-methylanilino]-6-oxohexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is NXZWMXQOYWQIQE-GDJUSJOFSA-N. The full InChI is InChI=1S/C66H87N7O16/c1-13-42-22-15-16-23-43(42)36-73(47-26-17-14-21-39(47)4)52(76)28-19-18-27-50(74)68-32-31-51(75)70-46-34-41(29-30-49(46)88-63-55(79)53(77)54(78)56(89-63)62(84)85)37-87-64(86)69-45-25-20-24-44(35-45)66(9,10)57(67-11)59(80)71-58(65(6,7)8)60(81)72(12)48(38(2)3)33-40(5)61(82)83/h13-17,20-26,29-30,33-35,38,48,53-58,63,67,77-79H,1,18-19,27-28,31-32,36-37H2,2-12H3,(H,68,74)(H,69,86)(H,70,75)(H,71,80)(H,82,83)(H,84,85)/b40-33+/t48-,53?,54?,55?,56?,57+,58-,63?/m1/s1.
What are the key properties of 6-[4-[[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[3-[[6-[N-[(2-ethenylphenyl)methyl]-2-methylanilino]-6-oxohexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[4-[[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[3-[[6-[N-[(2-ethenylphenyl)methyl]-2-methylanilino]-6-oxohexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1234.45 g/mol, XLogP of 6.81, 29 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3-[(3R)-4-[[(2S)-1-[[(E,3S)-5-carboxy-2-methylhex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]phenyl]carbamoyloxymethyl]-2-[3-[[6-[N-[(2-ethenylphenyl)methyl]-2-methylanilino]-6-oxohexanoyl]amino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 166973470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).