(2S)-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]propanoic acid

C29H23ClN4O5 — CID 95372956

About (2S)-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]propanoic acid

(2S)-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]propanoic acid (PubChem CID 95372956) has the molecular formula C29H23ClN4O5 and a molecular weight of 542.98 g/mol. Its IUPAC name is (2S)-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]propanoic acid.

Molecular Properties

• Compound Name: (2S)-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]propanoic acid
• PubChem CID: 95372956
• Molecular Formula: C29H23ClN4O5
• Molecular Weight: 542.98 g/mol
• Exact Mass: 542.14
• IUPAC Name: (2S)-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]propanoic acid
• SMILES: 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/C29H23ClN4O5/c1-15(28(37)38)31-26(35)19-10-3-5-12-22(19)34-27(36)23-14-20-18-9-2-4-11-21(18)32-24(20)25(33(23)29(34)39)16-7-6-8-17(30)13-16/h2-13,15,23,25,32H,14H2,1H3,(H,31,35)(H,37,38)/t15-,23-,25-/m0/s1
• InChIKey: JCNLHCQPZWWHQO-RKPBBICVSA-N
• XLogP: 4.51
• TPSA: 122.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.98
LogP ≤ 5	4.51
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)-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]propanoic acid?

The IUPAC name of (2S)-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]propanoic acid (CID 95372956) is (2S)-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]propanoic acid.

What is the SMILES notation for (2S)-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]propanoic acid?

The canonical SMILES for (2S)-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]propanoic acid is 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-[(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]propanoic acid?

The InChIKey is JCNLHCQPZWWHQO-RKPBBICVSA-N. The full InChI is InChI=1S/C29H23ClN4O5/c1-15(28(37)38)31-26(35)19-10-3-5-12-22(19)34-27(36)23-14-20-18-9-2-4-11-21(18)32-24(20)25(33(23)29(34)39)16-7-6-8-17(30)13-16/h2-13,15,23,25,32H,14H2,1H3,(H,31,35)(H,37,38)/t15-,23-,25-/m0/s1.

What are the key properties of (2S)-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]propanoic acid?

(2S)-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]propanoic acid has a molecular weight of 542.98 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]propanoic acid is sourced from PubChem (CID 95372956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).