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

C32H30N4O6 — CID 95373909

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

(2S)-2-[[2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-hydroxypropanoic acid (PubChem CID 95373909) has the molecular formula C32H30N4O6 and a molecular weight of 566.61 g/mol. Its IUPAC name is (2S)-2-[[2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 95373909
• Molecular Formula: C32H30N4O6
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.22
• IUPAC Name: (2S)-2-[[2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-hydroxypropanoic acid
• SMILES: CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CO)C(=O)O)C(=O)N23)cc1
• InChI: InChI=1S/C32H30N4O6/c1-17(2)18-11-13-19(14-12-18)28-27-22(20-7-3-5-9-23(20)33-27)15-26-30(39)36(32(42)35(26)28)25-10-6-4-8-21(25)29(38)34-24(16-37)31(40)41/h3-14,17,24,26,28,33,37H,15-16H2,1-2H3,(H,34,38)(H,40,41)/t24-,26-,28-/m0/s1
• InChIKey: GJADAHCASOLZQC-MPYJOUPCSA-N
• XLogP: 3.95
• TPSA: 143.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
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-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-hydroxypropanoic acid (CID 95373909) is (2S)-2-[[2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-hydroxypropanoic acid is CC(C)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](CO)C(=O)O)C(=O)N23)cc1.

What is the InChIKey of (2S)-2-[[2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is GJADAHCASOLZQC-MPYJOUPCSA-N. The full InChI is InChI=1S/C32H30N4O6/c1-17(2)18-11-13-19(14-12-18)28-27-22(20-7-3-5-9-23(20)33-27)15-26-30(39)36(32(42)35(26)28)25-10-6-4-8-21(25)29(38)34-24(16-37)31(40)41/h3-14,17,24,26,28,33,37H,15-16H2,1-2H3,(H,34,38)(H,40,41)/t24-,26-,28-/m0/s1.

What are the key properties of (2S)-2-[[2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 566.61 g/mol, XLogP of 3.95, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(10S,15S)-12,14-dioxo-10-(4-propan-2-ylphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 95373909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).