2-[(10R,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]-N-[(2S)-4-phenylbutan-2-yl]benzamide

C37H34N4O4 — CID 95374166

About 2-[(10R,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]-N-[(2S)-4-phenylbutan-2-yl]benzamide

2-[(10R,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]-N-[(2S)-4-phenylbutan-2-yl]benzamide (PubChem CID 95374166) has the molecular formula C37H34N4O4 and a molecular weight of 598.70 g/mol. Its IUPAC name is 2-[(10R,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]-N-[(2S)-4-phenylbutan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-[(10R,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]-N-[(2S)-4-phenylbutan-2-yl]benzamide
• PubChem CID: 95374166
• Molecular Formula: C37H34N4O4
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.26
• IUPAC Name: 2-[(10R,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]-N-[(2S)-4-phenylbutan-2-yl]benzamide
• SMILES: COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](C)CCc4ccccc4)C(=O)N23)cc1
• InChI: InChI=1S/C37H34N4O4/c1-23(16-17-24-10-4-3-5-11-24)38-35(42)28-13-7-9-15-31(28)41-36(43)32-22-29-27-12-6-8-14-30(27)39-33(29)34(40(32)37(41)44)25-18-20-26(45-2)21-19-25/h3-15,18-21,23,32,34,39H,16-17,22H2,1-2H3,(H,38,42)/t23-,32-,34+/m0/s1
• InChIKey: QTSFWSGMTXRFNS-XMGPFZAUSA-N
• XLogP: 6.41
• TPSA: 94.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
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 2-[(10R,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]-N-[(2S)-4-phenylbutan-2-yl]benzamide?

The IUPAC name of 2-[(10R,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]-N-[(2S)-4-phenylbutan-2-yl]benzamide (CID 95374166) is 2-[(10R,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]-N-[(2S)-4-phenylbutan-2-yl]benzamide.

What is the SMILES notation for 2-[(10R,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]-N-[(2S)-4-phenylbutan-2-yl]benzamide?

The canonical SMILES for 2-[(10R,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]-N-[(2S)-4-phenylbutan-2-yl]benzamide is COc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N(c4ccccc4C(=O)N[C@@H](C)CCc4ccccc4)C(=O)N23)cc1.

What is the InChIKey of 2-[(10R,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]-N-[(2S)-4-phenylbutan-2-yl]benzamide?

The InChIKey is QTSFWSGMTXRFNS-XMGPFZAUSA-N. The full InChI is InChI=1S/C37H34N4O4/c1-23(16-17-24-10-4-3-5-11-24)38-35(42)28-13-7-9-15-31(28)41-36(43)32-22-29-27-12-6-8-14-30(27)39-33(29)34(40(32)37(41)44)25-18-20-26(45-2)21-19-25/h3-15,18-21,23,32,34,39H,16-17,22H2,1-2H3,(H,38,42)/t23-,32-,34+/m0/s1.

What are the key properties of 2-[(10R,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]-N-[(2S)-4-phenylbutan-2-yl]benzamide?

2-[(10R,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]-N-[(2S)-4-phenylbutan-2-yl]benzamide has a molecular weight of 598.70 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(10R,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]-N-[(2S)-4-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 95374166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).