(2S)-2-[[2-[(10R,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]butanedioic acid

C30H23ClN4O7 — CID 95374293

About (2S)-2-[[2-[(10R,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]butanedioic acid

(2S)-2-[[2-[(10R,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]butanedioic acid (PubChem CID 95374293) has the molecular formula C30H23ClN4O7 and a molecular weight of 586.99 g/mol. Its IUPAC name is (2S)-2-[[2-[(10R,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]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(10R,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]butanedioic acid
• PubChem CID: 95374293
• Molecular Formula: C30H23ClN4O7
• Molecular Weight: 586.99 g/mol
• Exact Mass: 586.13
• IUPAC Name: (2S)-2-[[2-[(10R,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]butanedioic acid
• SMILES: O=C(O)C[C@H](NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C1=O)C(=O)O
• InChI: InChI=1S/C30H23ClN4O7/c31-16-7-5-6-15(12-16)26-25-19(17-8-1-3-10-20(17)32-25)13-23-28(39)35(30(42)34(23)26)22-11-4-2-9-18(22)27(38)33-21(29(40)41)14-24(36)37/h1-12,21,23,26,32H,13-14H2,(H,33,38)(H,36,37)(H,40,41)/t21-,23-,26+/m0/s1
• InChIKey: FNXNDWCDMQMYDX-RZPFDVGOSA-N
• XLogP: 3.96
• TPSA: 160.11 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	586.99
LogP ≤ 5	3.96
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-[(10R,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]butanedioic acid?

The IUPAC name of (2S)-2-[[2-[(10R,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]butanedioic acid (CID 95374293) is (2S)-2-[[2-[(10R,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]butanedioic acid.

What is the SMILES notation for (2S)-2-[[2-[(10R,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]butanedioic acid?

The canonical SMILES for (2S)-2-[[2-[(10R,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]butanedioic acid is O=C(O)C[C@H](NC(=O)c1ccccc1N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(Cl)c3)N2C1=O)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[(10R,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]butanedioic acid?

The InChIKey is FNXNDWCDMQMYDX-RZPFDVGOSA-N. The full InChI is InChI=1S/C30H23ClN4O7/c31-16-7-5-6-15(12-16)26-25-19(17-8-1-3-10-20(17)32-25)13-23-28(39)35(30(42)34(23)26)22-11-4-2-9-18(22)27(38)33-21(29(40)41)14-24(36)37/h1-12,21,23,26,32H,13-14H2,(H,33,38)(H,36,37)(H,40,41)/t21-,23-,26+/m0/s1.

What are the key properties of (2S)-2-[[2-[(10R,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]butanedioic acid?

(2S)-2-[[2-[(10R,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]butanedioic acid has a molecular weight of 586.99 g/mol, XLogP of 3.96, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(10R,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]butanedioic acid is sourced from PubChem (CID 95374293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).