2-[[3-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[3-(1,3-dicarboxypropylcarbamoylamino)propanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-3-oxopropyl]carbamoylamino]pentanedioic acid

C58H76N4O16 — CID 126688860

IUPAC2-[[3-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[3-(1,3-dicarboxypropylcarbamoylamino)propanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-3-oxopropyl]carbamoylamino]pentanedioic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OC(=O)CCNC(=O)NC(CCC(=O)O)C(=O)O)CC2(C)C)C(C)(C)CC(OC(=O)CCNC(=O)NC(CCC(=O)O)C(=O)O)C1=O
InChIInChI=1S/C58H76N4O16/c1-35(17-13-19-37(3)21-23-41-39(5)51(69)45(33-57(41,7)8)77-49(67)29-31-59-55(75)61-43(53(71)72)25-27-47(63)64)15-11-12-16-36(2)18-14-20-38(4)22-24-42-40(6)52(70)46(34-58(42,9)10)78-50(68)30-32-60-56(76)62-44(54(73)74)26-28-48(65)66/h11-24,43-46H,25-34H2,1-10H3,(H,63,64)(H,65,66)(H,71,72)(H,73,74)(H2,59,61,75)(H2,60,62,76)/b12-11+,17-13+,18-14+,23-21+,24-22+,35-15+,36-16+,37-19+,38-20+
InChIKeyNZZZICSSGYJAKB-SZFNEOAGSA-N
MW1085.26 g/mol
LogP8.02
Rot. Bonds28

About 2-[[3-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[3-(1,3-dicarboxypropylcarbamoylamino)propanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-3-oxopropyl]carbamoylamino]pentanedioic acid

2-[[3-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[3-(1,3-dicarboxypropylcarbamoylamino)propanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-3-oxopropyl]carbamoylamino]pentanedioic acid (PubChem CID 126688860) has the molecular formula C58H76N4O16 and a molecular weight of 1085.26 g/mol. Its IUPAC name is 2-[[3-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[3-(1,3-dicarboxypropylcarbamoylamino)propanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-3-oxopropyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[3-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[3-(1,3-dicarboxypropylcarbamoylamino)propanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-3-oxopropyl]carbamoylamino]pentanedioic acid
PubChem CID126688860
Molecular FormulaC58H76N4O16
Molecular Weight1085.26 g/mol
Exact Mass1084.53
IUPAC Name2-[[3-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[3-(1,3-dicarboxypropylcarbamoylamino)propanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-3-oxopropyl]carbamoylamino]pentanedioic acid
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OC(=O)CCNC(=O)NC(CCC(=O)O)C(=O)O)CC2(C)C)C(C)(C)CC(OC(=O)CCNC(=O)NC(CCC(=O)O)C(=O)O)C1=O
InChIInChI=1S/C58H76N4O16/c1-35(17-13-19-37(3)21-23-41-39(5)51(69)45(33-57(41,7)8)77-49(67)29-31-59-55(75)61-43(53(71)72)25-27-47(63)64)15-11-12-16-36(2)18-14-20-38(4)22-24-42-40(6)52(70)46(34-58(42,9)10)78-50(68)30-32-60-56(76)62-44(54(73)74)26-28-48(65)66/h11-24,43-46H,25-34H2,1-10H3,(H,63,64)(H,65,66)(H,71,72)(H,73,74)(H2,59,61,75)(H2,60,62,76)/b12-11+,17-13+,18-14+,23-21+,24-22+,35-15+,36-16+,37-19+,38-20+
InChIKeyNZZZICSSGYJAKB-SZFNEOAGSA-N
XLogP8.02
TPSA318.20 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001085.26
LogP ≤ 58.02
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[3-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[3-(1,3-dicarboxypropylcarbamoylamino)propanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-3-oxopropyl]carbamoylamino]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[3-(1,3-dicarboxypropylcarbamoylamino)propanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-3-oxopropyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[3-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[3-(1,3-dicarboxypropylcarbamoylamino)propanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-3-oxopropyl]carbamoylamino]pentanedioic acid (CID 126688860) is 2-[[3-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[3-(1,3-dicarboxypropylcarbamoylamino)propanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-3-oxopropyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[3-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[3-(1,3-dicarboxypropylcarbamoylamino)propanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-3-oxopropyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[3-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[3-(1,3-dicarboxypropylcarbamoylamino)propanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-3-oxopropyl]carbamoylamino]pentanedioic acid is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(OC(=O)CCNC(=O)NC(CCC(=O)O)C(=O)O)CC2(C)C)C(C)(C)CC(OC(=O)CCNC(=O)NC(CCC(=O)O)C(=O)O)C1=O.
What is the InChIKey of 2-[[3-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[3-(1,3-dicarboxypropylcarbamoylamino)propanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-3-oxopropyl]carbamoylamino]pentanedioic acid?
The InChIKey is NZZZICSSGYJAKB-SZFNEOAGSA-N. The full InChI is InChI=1S/C58H76N4O16/c1-35(17-13-19-37(3)21-23-41-39(5)51(69)45(33-57(41,7)8)77-49(67)29-31-59-55(75)61-43(53(71)72)25-27-47(63)64)15-11-12-16-36(2)18-14-20-38(4)22-24-42-40(6)52(70)46(34-58(42,9)10)78-50(68)30-32-60-56(76)62-44(54(73)74)26-28-48(65)66/h11-24,43-46H,25-34H2,1-10H3,(H,63,64)(H,65,66)(H,71,72)(H,73,74)(H2,59,61,75)(H2,60,62,76)/b12-11+,17-13+,18-14+,23-21+,24-22+,35-15+,36-16+,37-19+,38-20+.
What are the key properties of 2-[[3-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[3-(1,3-dicarboxypropylcarbamoylamino)propanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-3-oxopropyl]carbamoylamino]pentanedioic acid?
2-[[3-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[3-(1,3-dicarboxypropylcarbamoylamino)propanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-3-oxopropyl]carbamoylamino]pentanedioic acid has a molecular weight of 1085.26 g/mol, XLogP of 8.02, 28 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[3-(1,3-dicarboxypropylcarbamoylamino)propanoyloxy]-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-3-oxopropyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 126688860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).