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

C17H26N4O5 — CID 161421775

IUPAC1-[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
SMILESCNC(=O)NC(CO)C(=O)C[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C)NC1=O
InChIInChI=1S/C17H26N4O5/c1-11-6-7-15(24)19-8-4-3-5-12(16(25)20-11)9-14(23)13(10-22)21-17(26)18-2/h3,5-7,11-13,22H,4,8-10H2,1-2H3,(H,19,24)(H,20,25)(H2,18,21,26)/b5-3+,7-6+/t11-,12+,13?/m0/s1
InChIKeyFTNGPCJJBFQRRX-ROLLGDLYSA-N
MW366.42 g/mol
LogP-1.01
Rot. Bonds5

About 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

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 (PubChem CID 161421775) has the molecular formula C17H26N4O5 and a molecular weight of 366.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID161421775
Molecular FormulaC17H26N4O5
Molecular Weight366.42 g/mol
Exact Mass366.19
IUPAC Name1-[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
SMILESCNC(=O)NC(CO)C(=O)C[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C)NC1=O
InChIInChI=1S/C17H26N4O5/c1-11-6-7-15(24)19-8-4-3-5-12(16(25)20-11)9-14(23)13(10-22)21-17(26)18-2/h3,5-7,11-13,22H,4,8-10H2,1-2H3,(H,19,24)(H,20,25)(H2,18,21,26)/b5-3+,7-6+/t11-,12+,13?/m0/s1
InChIKeyFTNGPCJJBFQRRX-ROLLGDLYSA-N
XLogP-1.01
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
[3-methyl-1-[[(6E,8S,11R)-8-methyl-5,10-dioxo-1-thia-4,9-diazacyclododec-6-en-11-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 137478914
2-[[1-[[(3Z,9Z)-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododeca-3,9-dien-8-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoylamino]-3-methylpentanoic acid
CID 139585986
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
(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
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
(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
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
3-(2,7a-dihydro-1H-indol-2-yl)-2-(dodecylcarbamoylamino)-N-[(4E,6S,9R,10E)-9-methyl-7,12-dioxo-1-azacyclododeca-4,10-dien-6-yl]propanamide
CID 72699829

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)NC(CO)C(=O)C[C@H]1/C=C/CCNC(=O)/C=C/[C@H](C)NC1=O.
What is the InChIKey of 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?
The InChIKey is FTNGPCJJBFQRRX-ROLLGDLYSA-N. The full InChI is InChI=1S/C17H26N4O5/c1-11-6-7-15(24)19-8-4-3-5-12(16(25)20-11)9-14(23)13(10-22)21-17(26)18-2/h3,5-7,11-13,22H,4,8-10H2,1-2H3,(H,19,24)(H,20,25)(H2,18,21,26)/b5-3+,7-6+/t11-,12+,13?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 366.42 g/mol, XLogP of -1.01, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161421775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).