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

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'}

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

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Related Compounds

1-[1-hydroxy-4-[(3E,5S,8S,9E)-5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl]-3-oxobutan-2-yl]-3-methylurea
CID 161421775
2-(methylcarbamoylamino)-N-(5-methyl-2,7-dioxo-1,6-diazacyclododeca-3,9-dien-8-yl)butanediamide
CID 123979506
1-[(3S)-1-[(3E,5S,8R)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-3-en-8-yl]-4-methyl-2-oxopentan-3-yl]-3-methylurea
CID 159210926
methyl 2-[[1-[(2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoate
CID 75236505
(2S,3R)-2-amino-N-[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]-3-hydroxybutanamide
CID 70876952
N-[(2S)-4-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-4-oxo-1-phenylbutan-2-yl]decanamide
CID 122193074
N-[(2S)-1-[[(3E,5S,8S,9E)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-1-oxo-3-thiophen-3-ylpropan-2-yl]decanamide
CID 122193070
(2S)-2-(methoxycarbonylamino)pentanedioic acid;(2S)-2-(methylcarbamoylamino)pentanedioic acid
CID 161104290
(2E,4Z)-N-[(2R,3R)-3-hydroxy-1-[[(3Z,5S,8R,10R)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-9-methyldeca-2,4-dienamide
CID 139589260
(2E,4E)-N-[(2S)-1-[[(3E,5S,8S,10S)-10-hydroxy-5-methyl-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxobutan-2-yl]-7-methylocta-2,4-dienamide
CID 177261528
(2S)-2-(piperidin-4-ylcarbamoylamino)pentanedioic acid
CID 61402901
(2S)-2-(cyclopropylmethylcarbamoylamino)pentanedioic acid
CID 61183186

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).