(2S)-2-[[2-[(10S,15S)-10-(4-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]-4-methylpentanoic acid

C33H32N4O6 — CID 95374303

About (2S)-2-[[2-[(10S,15S)-10-(4-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]-4-methylpentanoic acid

(2S)-2-[[2-[(10S,15S)-10-(4-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]-4-methylpentanoic acid (PubChem CID 95374303) has the molecular formula C33H32N4O6 and a molecular weight of 580.64 g/mol. Its IUPAC name is (2S)-2-[[2-[(10S,15S)-10-(4-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]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(10S,15S)-10-(4-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]-4-methylpentanoic acid
• PubChem CID: 95374303
• Molecular Formula: C33H32N4O6
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.23
• IUPAC Name: (2S)-2-[[2-[(10S,15S)-10-(4-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]-4-methylpentanoic acid
• SMILES: COc1ccc([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/C33H32N4O6/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)19-12-14-20(43-3)15-13-19/h4-15,18,25,27,29,34H,16-17H2,1-3H3,(H,35,38)(H,40,41)/t25-,27-,29-/m0/s1
• InChIKey: FFLHZMDDPFCXPO-RWPDHJIBSA-N
• XLogP: 4.89
• TPSA: 132.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	4.89
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-[(10S,15S)-10-(4-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]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[2-[(10S,15S)-10-(4-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]-4-methylpentanoic acid (CID 95374303) is (2S)-2-[[2-[(10S,15S)-10-(4-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]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[2-[(10S,15S)-10-(4-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]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[2-[(10S,15S)-10-(4-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]-4-methylpentanoic acid is COc1ccc([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)-2-[[2-[(10S,15S)-10-(4-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]-4-methylpentanoic acid?

The InChIKey is FFLHZMDDPFCXPO-RWPDHJIBSA-N. The full InChI is InChI=1S/C33H32N4O6/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)19-12-14-20(43-3)15-13-19/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)-2-[[2-[(10S,15S)-10-(4-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]-4-methylpentanoic acid?

(2S)-2-[[2-[(10S,15S)-10-(4-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]-4-methylpentanoic acid has a molecular weight of 580.64 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(10S,15S)-10-(4-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]-4-methylpentanoic acid is sourced from PubChem (CID 95374303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).