methyl (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate

C25H25NO4 — CID 6566714

IUPACmethyl (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate
SMILESCCCC[C@@H](C(=O)OC)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C25H25NO4/c1-3-4-13-18(25(29)30-2)26-23(27)21-19-14-9-5-6-10-15(14)20(22(21)24(26)28)17-12-8-7-11-16(17)19/h5-12,18-22H,3-4,13H2,1-2H3/t18-,19?,20?,21-,22-/m0/s1
InChIKeyJFZDTEUQUDYWFZ-CWXRREDCSA-N
MW403.48 g/mol
LogP3.61
Rot. Bonds5

About methyl (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate

methyl (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate (PubChem CID 6566714) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate
PubChem CID6566714
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Namemethyl (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate
SMILESCCCC[C@@H](C(=O)OC)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C25H25NO4/c1-3-4-13-18(25(29)30-2)26-23(27)21-19-14-9-5-6-10-15(14)20(22(21)24(26)28)17-12-8-7-11-16(17)19/h5-12,18-22H,3-4,13H2,1-2H3/t18-,19?,20?,21-,22-/m0/s1
InChIKeyJFZDTEUQUDYWFZ-CWXRREDCSA-N
XLogP3.61
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate with MolForge

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Related Compounds

(2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-methoxyphenyl)hexanamide
CID 6566710
(2R)-N-(2,5-dimethylphenyl)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanamide
CID 40966821
(2R)-2-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-nitrophenyl)hexanamide
CID 92848505
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744
2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)-N-(3-nitrophenyl)hexanamide
CID 3519921
methyl (2R)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]pentanoate
CID 882003
methyl 2-(1,3-dihydroisoindol-2-yl)hexanoate
CID 113246431
pentyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
CID 3114107
(2R)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-phenylpropanoic acid
CID 40734881
methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate
CID 115666836
pentadecyl 2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]acetate
CID 40735384
octyl 2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)acetate
CID 3119407

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate?
The IUPAC name of methyl (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate (CID 6566714) is methyl (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate.
What is the SMILES notation for methyl (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate?
The canonical SMILES for methyl (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate is CCCC[C@@H](C(=O)OC)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O.
What is the InChIKey of methyl (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate?
The InChIKey is JFZDTEUQUDYWFZ-CWXRREDCSA-N. The full InChI is InChI=1S/C25H25NO4/c1-3-4-13-18(25(29)30-2)26-23(27)21-19-14-9-5-6-10-15(14)20(22(21)24(26)28)17-12-8-7-11-16(17)19/h5-12,18-22H,3-4,13H2,1-2H3/t18-,19?,20?,21-,22-/m0/s1.
What are the key properties of methyl (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate?
methyl (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate has a molecular weight of 403.48 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]hexanoate is sourced from PubChem (CID 6566714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).