(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

C30H26N4O6 — CID 95373081

About (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

(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 (PubChem CID 95373081) has the molecular formula C30H26N4O6 and a molecular weight of 538.56 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 95373081
• Molecular Formula: C30H26N4O6
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.19
• IUPAC Name: (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
• SMILES: COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](C)C(=O)O)C(=O)N23)c1
• InChI: InChI=1S/C30H26N4O6/c1-16(29(37)38)31-27(35)20-11-4-6-13-23(20)34-28(36)24-15-21-19-10-3-5-12-22(19)32-25(21)26(33(24)30(34)39)17-8-7-9-18(14-17)40-2/h3-14,16,24,26,32H,15H2,1-2H3,(H,31,35)(H,37,38)/t16-,24-,26+/m0/s1
• InChIKey: PVTIRADOJZIYSP-JRWZBITLSA-N
• XLogP: 3.86
• TPSA: 132.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](C)C(=O)O)C(=O)N23)c1.

What is the InChIKey of (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?

The InChIKey is PVTIRADOJZIYSP-JRWZBITLSA-N. The full InChI is InChI=1S/C30H26N4O6/c1-16(29(37)38)31-27(35)20-11-4-6-13-23(20)34-28(36)24-15-21-19-10-3-5-12-22(19)32-25(21)26(33(24)30(34)39)17-8-7-9-18(14-17)40-2/h3-14,16,24,26,32H,15H2,1-2H3,(H,31,35)(H,37,38)/t16-,24-,26+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 538.56 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 95373081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).