methyl (3S,5E,8S,14S)-3-methyl-2,10,13-trioxo-1,9,12-triazabicyclo[12.3.0]heptadec-5-ene-8-carboxylate

C17H25N3O5 — CID 121445112

IUPACmethyl (3S,5E,8S,14S)-3-methyl-2,10,13-trioxo-1,9,12-triazabicyclo[12.3.0]heptadec-5-ene-8-carboxylate
SMILESCOC(=O)[C@@H]1C/C=C/C[C@H](C)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1
InChIInChI=1S/C17H25N3O5/c1-11-6-3-4-7-12(17(24)25-2)19-14(21)10-18-15(22)13-8-5-9-20(13)16(11)23/h3-4,11-13H,5-10H2,1-2H3,(H,18,22)(H,19,21)/b4-3+/t11-,12-,13-/m0/s1
InChIKeyKYBPTSWUECWQHM-KTVCLWMCSA-N
MW351.40 g/mol
LogP-0.26
Rot. Bonds1

About methyl (3S,5E,8S,14S)-3-methyl-2,10,13-trioxo-1,9,12-triazabicyclo[12.3.0]heptadec-5-ene-8-carboxylate

methyl (3S,5E,8S,14S)-3-methyl-2,10,13-trioxo-1,9,12-triazabicyclo[12.3.0]heptadec-5-ene-8-carboxylate (PubChem CID 121445112) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is methyl (3S,5E,8S,14S)-3-methyl-2,10,13-trioxo-1,9,12-triazabicyclo[12.3.0]heptadec-5-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (3S,5E,8S,14S)-3-methyl-2,10,13-trioxo-1,9,12-triazabicyclo[12.3.0]heptadec-5-ene-8-carboxylate
PubChem CID121445112
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Namemethyl (3S,5E,8S,14S)-3-methyl-2,10,13-trioxo-1,9,12-triazabicyclo[12.3.0]heptadec-5-ene-8-carboxylate
SMILESCOC(=O)[C@@H]1C/C=C/C[C@H](C)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1
InChIInChI=1S/C17H25N3O5/c1-11-6-3-4-7-12(17(24)25-2)19-14(21)10-18-15(22)13-8-5-9-20(13)16(11)23/h3-4,11-13H,5-10H2,1-2H3,(H,18,22)(H,19,21)/b4-3+/t11-,12-,13-/m0/s1
InChIKeyKYBPTSWUECWQHM-KTVCLWMCSA-N
XLogP-0.26
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3S,5E,8S,14S)-3-methyl-2,10,13-trioxo-1,9,12-triazabicyclo[12.3.0]heptadec-5-ene-8-carboxylate with MolForge

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Related Compounds

methyl (3S,8S,14S)-3-methyl-2,10,13-trioxo-1,9,12-triazabicyclo[12.3.0]heptadec-5-ene-8-carboxylate
CID 159274047
methyl 1-(2,5-dioxopyrrolidin-3-yl)pyrrolidine-2-carboxylate
CID 62027090
methyl (2S)-6-oxo-2,3-dihydro-1H-pyridine-2-carboxylate
CID 15233513
2-[(3S)-13-butan-2-yl-22-(carboxymethyl)-16-(1-hydroxyethyl)-3-methyl-2,6,12,15,18,21,24,27,30,33-decaoxo-1,5,11,14,17,20,23,26,29,32-decazatricyclo[32.4.0.07,11]octatriacontan-28-yl]acetic acid
CID 59033750
2-methylidene-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-5,8,11-trione
CID 142041830
(2S)-6-amino-2-[[(3S,4S,7R,13S)-3-amino-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]hexanoic acid
CID 139030305
(3S,8aR)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 5325711
(8aS)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione;methyl 2-[[(2S)-1-methylpyrrolidine-2-carbonyl]amino]acetate
CID 91232458
(3S,6S,9S,15S,21S,24S,27S,33S)-3,6,9,21,27-pentakis(4-aminobutyl)-24-methyl-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontane-2,5,8,11,14,20,23,26,29,32-decone
CID 46834767
(3S,6R,9S,12S,15S,21S)-3,9-dibenzyl-12-(hydroxymethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
CID 163101415
(2S)-2-[[(2S)-2-[[(3S,4S,7R,13S)-3-[[(2S)-2-aminopropanoyl]amino]-4-methyl-2,9,12-trioxo-5-thia-1,8,11-triazabicyclo[11.3.0]hexadecane-7-carbonyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 11456174
(3S,6S,12S,15S,18S,24S)-12,15,18-tris[(4-hydroxyphenyl)methyl]-3-propan-2-yl-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
CID 10724206

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5E,8S,14S)-3-methyl-2,10,13-trioxo-1,9,12-triazabicyclo[12.3.0]heptadec-5-ene-8-carboxylate?
The IUPAC name of methyl (3S,5E,8S,14S)-3-methyl-2,10,13-trioxo-1,9,12-triazabicyclo[12.3.0]heptadec-5-ene-8-carboxylate (CID 121445112) is methyl (3S,5E,8S,14S)-3-methyl-2,10,13-trioxo-1,9,12-triazabicyclo[12.3.0]heptadec-5-ene-8-carboxylate.
What is the SMILES notation for methyl (3S,5E,8S,14S)-3-methyl-2,10,13-trioxo-1,9,12-triazabicyclo[12.3.0]heptadec-5-ene-8-carboxylate?
The canonical SMILES for methyl (3S,5E,8S,14S)-3-methyl-2,10,13-trioxo-1,9,12-triazabicyclo[12.3.0]heptadec-5-ene-8-carboxylate is COC(=O)[C@@H]1C/C=C/C[C@H](C)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N1.
What is the InChIKey of methyl (3S,5E,8S,14S)-3-methyl-2,10,13-trioxo-1,9,12-triazabicyclo[12.3.0]heptadec-5-ene-8-carboxylate?
The InChIKey is KYBPTSWUECWQHM-KTVCLWMCSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-11-6-3-4-7-12(17(24)25-2)19-14(21)10-18-15(22)13-8-5-9-20(13)16(11)23/h3-4,11-13H,5-10H2,1-2H3,(H,18,22)(H,19,21)/b4-3+/t11-,12-,13-/m0/s1.
What are the key properties of methyl (3S,5E,8S,14S)-3-methyl-2,10,13-trioxo-1,9,12-triazabicyclo[12.3.0]heptadec-5-ene-8-carboxylate?
methyl (3S,5E,8S,14S)-3-methyl-2,10,13-trioxo-1,9,12-triazabicyclo[12.3.0]heptadec-5-ene-8-carboxylate has a molecular weight of 351.40 g/mol, XLogP of -0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,5E,8S,14S)-3-methyl-2,10,13-trioxo-1,9,12-triazabicyclo[12.3.0]heptadec-5-ene-8-carboxylate is sourced from PubChem (CID 121445112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).