(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

C33H32N4O5 — CID 95373978

About (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

(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 (PubChem CID 95373978) has the molecular formula C33H32N4O5 and a molecular weight of 564.64 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 95373978
• Molecular Formula: C33H32N4O5
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.24
• IUPAC Name: (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
• SMILES: Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)N23)cc1
• InChI: InChI=1S/C33H32N4O5/c1-18(2)16-25(32(40)41)35-30(38)22-9-5-7-11-26(22)37-31(39)27-17-23-21-8-4-6-10-24(21)34-28(23)29(36(27)33(37)42)20-14-12-19(3)13-15-20/h4-15,18,25,27,29,34H,16-17H2,1-3H3,(H,35,38)(H,40,41)/t25-,27-,29+/m0/s1
• InChIKey: WMRRVPSKYJQJFY-MDZVADFISA-N
• XLogP: 5.19
• TPSA: 122.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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)-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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)N23)cc1.

What is the InChIKey of (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?

The InChIKey is WMRRVPSKYJQJFY-MDZVADFISA-N. The full InChI is InChI=1S/C33H32N4O5/c1-18(2)16-25(32(40)41)35-30(38)22-9-5-7-11-26(22)37-31(39)27-17-23-21-8-4-6-10-24(21)34-28(23)29(36(27)33(37)42)20-14-12-19(3)13-15-20/h4-15,18,25,27,29,34H,16-17H2,1-3H3,(H,35,38)(H,40,41)/t25-,27-,29+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 564.64 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 95373978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).