2-[[2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid

C33H32N4O6 — CID 73255975

IUPAC2-[[2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1ccccc1N1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccc(OC)cc3)N2C1=O)C(=O)O
InChIInChI=1S/C33H32N4O6/c1-4-18(2)27(32(40)41)35-30(38)22-10-6-8-12-25(22)37-31(39)26-17-23-21-9-5-7-11-24(21)34-28(23)29(36(26)33(37)42)19-13-15-20(43-3)16-14-19/h5-16,18,26-27,29,34H,4,17H2,1-3H3,(H,35,38)(H,40,41)
InChIKeyLOTHQIOSNMJAEY-UHFFFAOYSA-N
MW580.64 g/mol
LogP4.89
Rot. Bonds8

About 2-[[2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid

2-[[2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid (PubChem CID 73255975) has the molecular formula C33H32N4O6 and a molecular weight of 580.64 g/mol. Its IUPAC name is 2-[[2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid
PubChem CID73255975
Molecular FormulaC33H32N4O6
Molecular Weight580.64 g/mol
Exact Mass580.23
IUPAC Name2-[[2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1ccccc1N1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccc(OC)cc3)N2C1=O)C(=O)O
InChIInChI=1S/C33H32N4O6/c1-4-18(2)27(32(40)41)35-30(38)22-10-6-8-12-25(22)37-31(39)26-17-23-21-9-5-7-11-24(21)34-28(23)29(36(26)33(37)42)19-13-15-20(43-3)16-14-19/h5-16,18,26-27,29,34H,4,17H2,1-3H3,(H,35,38)(H,40,41)
InChIKeyLOTHQIOSNMJAEY-UHFFFAOYSA-N
XLogP4.89
TPSA132.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.64
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid with MolForge

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Related Compounds

(2S)-2-[[2-[(10R,15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylbutanoic acid
CID 95374061
(2S)-2-[[2-[(10S,15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-4-methylpentanoic acid
CID 95374303
(2S,3R)-2-[[2-[(10S,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid
CID 95373860
2-[(10R,15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 95374166
(2S)-2-[[2-[(10R,15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylbutanoic acid
CID 95374111
(2S)-2-[[2-[(10S,15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylbutanoic acid
CID 95374109
2-[[2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]acetic acid
CID 4966365
2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[(4-methylphenyl)methyl]benzamide
CID 73255870
N-[(4-chlorophenyl)methyl]-2-[(10S,15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
CID 95374281
(2S)-2-[[2-[(10R,15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]propanoic acid
CID 95373081
2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-prop-2-enylbenzamide
CID 4868711
(2S)-4-methyl-2-[[2-[(10R,15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]pentanoic acid
CID 95373978

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid (CID 73255975) is 2-[[2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)c1ccccc1N1C(=O)C2Cc3c([nH]c4ccccc34)C(c3ccc(OC)cc3)N2C1=O)C(=O)O.
What is the InChIKey of 2-[[2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid?
The InChIKey is LOTHQIOSNMJAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O6/c1-4-18(2)27(32(40)41)35-30(38)22-10-6-8-12-25(22)37-31(39)26-17-23-21-9-5-7-11-24(21)34-28(23)29(36(26)33(37)42)19-13-15-20(43-3)16-14-19/h5-16,18,26-27,29,34H,4,17H2,1-3H3,(H,35,38)(H,40,41).
What are the key properties of 2-[[2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid?
2-[[2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid has a molecular weight of 580.64 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 73255975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).