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4-(methylcarbamoylamino)-6-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]-5-oxohexanoic acid

C19H28N4O6 — CID 157319882

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(methylcarbamoylamino)-6-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]-5-oxohexanoic acid
SMILESCNC(=O)NC(CCC(=O)O)C(=O)C[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C)NC1=O
InChIInChI=1S/C19H28N4O6/c1-12-6-8-16(25)21-10-4-3-5-13(18(28)22-12)11-15(24)14(7-9-17(26)27)23-19(29)20-2/h3,5-6,8,12-14H,4,7,9-11H2,1-2H3,(H,21,25)(H,22,28)(H,26,27)(H2,20,23,29)/b5-3+,8-6+/t12-,13+,14?/m0/s1
InChIKeyACSBFNIFJXXXTI-CEHQDCMSSA-N
MW408.46 g/mol
LogP-0.14
Rot. Bonds7

About 4-(methylcarbamoylamino)-6-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]-5-oxohexanoic acid

4-(methylcarbamoylamino)-6-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]-5-oxohexanoic acid (PubChem CID 157319882) has the molecular formula C19H28N4O6 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-(methylcarbamoylamino)-6-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]-5-oxohexanoic acid.

Molecular Properties

Compound Name4-(methylcarbamoylamino)-6-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]-5-oxohexanoic acid
PubChem CID157319882
Molecular FormulaC19H28N4O6
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Name4-(methylcarbamoylamino)-6-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]-5-oxohexanoic acid
SMILESCNC(=O)NC(CCC(=O)O)C(=O)C[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C)NC1=O
InChIInChI=1S/C19H28N4O6/c1-12-6-8-16(25)21-10-4-3-5-13(18(28)22-12)11-15(24)14(7-9-17(26)27)23-19(29)20-2/h3,5-6,8,12-14H,4,7,9-11H2,1-2H3,(H,21,25)(H,22,28)(H,26,27)(H2,20,23,29)/b5-3+,8-6+/t12-,13+,14?/m0/s1
InChIKeyACSBFNIFJXXXTI-CEHQDCMSSA-N
XLogP-0.14
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 5-0.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(methylcarbamoylamino)-6-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]-5-oxohexanoic acid?
The IUPAC name of 4-(methylcarbamoylamino)-6-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]-5-oxohexanoic acid (CID 157319882) is 4-(methylcarbamoylamino)-6-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]-5-oxohexanoic acid.
What is the SMILES notation for 4-(methylcarbamoylamino)-6-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]-5-oxohexanoic acid?
The canonical SMILES for 4-(methylcarbamoylamino)-6-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]-5-oxohexanoic acid is CNC(=O)NC(CCC(=O)O)C(=O)C[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C)NC1=O.
What is the InChIKey of 4-(methylcarbamoylamino)-6-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]-5-oxohexanoic acid?
The InChIKey is ACSBFNIFJXXXTI-CEHQDCMSSA-N. The full InChI is InChI=1S/C19H28N4O6/c1-12-6-8-16(25)21-10-4-3-5-13(18(28)22-12)11-15(24)14(7-9-17(26)27)23-19(29)20-2/h3,5-6,8,12-14H,4,7,9-11H2,1-2H3,(H,21,25)(H,22,28)(H,26,27)(H2,20,23,29)/b5-3+,8-6+/t12-,13+,14?/m0/s1.
What are the key properties of 4-(methylcarbamoylamino)-6-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]-5-oxohexanoic acid?
4-(methylcarbamoylamino)-6-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]-5-oxohexanoic acid has a molecular weight of 408.46 g/mol, XLogP of -0.14, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylcarbamoylamino)-6-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]-5-oxohexanoic acid is sourced from PubChem (CID 157319882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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