(2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]pentanedioic acid

C20H23N3O5 — CID 25050308

IUPAC(2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]pentanedioic acid
SMILESCC1(C)N2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)N1[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C20H23N3O5/c1-20(2)22-10-14-12(11-5-3-4-6-13(11)21-14)9-16(22)18(26)23(20)15(19(27)28)7-8-17(24)25/h3-6,15-16,21H,7-10H2,1-2H3,(H,24,25)(H,27,28)/t15-,16-/m0/s1
InChIKeyWDKQRLRXIGHDNV-HOTGVXAUSA-N
MW385.42 g/mol
LogP1.79
Rot. Bonds5

About (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]pentanedioic acid

(2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]pentanedioic acid (PubChem CID 25050308) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]pentanedioic acid
PubChem CID25050308
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name(2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]pentanedioic acid
SMILESCC1(C)N2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)N1[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C20H23N3O5/c1-20(2)22-10-14-12(11-5-3-4-6-13(11)21-14)9-16(22)18(26)23(20)15(19(27)28)7-8-17(24)25/h3-6,15-16,21H,7-10H2,1-2H3,(H,24,25)(H,27,28)/t15-,16-/m0/s1
InChIKeyWDKQRLRXIGHDNV-HOTGVXAUSA-N
XLogP1.79
TPSA113.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]pentanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]pentanedioic acid?
The IUPAC name of (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]pentanedioic acid (CID 25050308) is (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]pentanedioic acid?
The canonical SMILES for (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]pentanedioic acid is CC1(C)N2Cc3[nH]c4ccccc4c3C[C@H]2C(=O)N1[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]pentanedioic acid?
The InChIKey is WDKQRLRXIGHDNV-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-20(2)22-10-14-12(11-5-3-4-6-13(11)21-14)9-16(22)18(26)23(20)15(19(27)28)7-8-17(24)25/h3-6,15-16,21H,7-10H2,1-2H3,(H,24,25)(H,27,28)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]pentanedioic acid?
(2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]pentanedioic acid has a molecular weight of 385.42 g/mol, XLogP of 1.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(15S)-12,12-dimethyl-14-oxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]pentanedioic acid is sourced from PubChem (CID 25050308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).