2-amino-N-[(Z)-[(15S,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide

C32H23N5O5 — CID 126038746

About 2-amino-N-[(Z)-[(15S,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide

2-amino-N-[(Z)-[(15S,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide (PubChem CID 126038746) has the molecular formula C32H23N5O5 and a molecular weight of 557.57 g/mol. Its IUPAC name is 2-amino-N-[(Z)-[(15S,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2-amino-N-[(Z)-[(15S,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide
• PubChem CID: 126038746
• Molecular Formula: C32H23N5O5
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.17
• IUPAC Name: 2-amino-N-[(Z)-[(15S,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide
• SMILES: Nc1ccccc1C(=O)N/N=C\C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12
• InChI: InChI=1S/C32H23N5O5/c33-25-12-6-3-9-22(25)29(38)35-34-17-32-23-10-4-1-7-20(23)26(21-8-2-5-11-24(21)32)27-28(32)31(40)36(30(27)39)18-13-15-19(16-14-18)37(41)42/h1-17,26-28H,33H2,(H,35,38)/b34-17-/t26?,27-,28-,32?/m1/s1
• InChIKey: CNCBVKOKYUABKL-RAAYPUKUSA-N
• XLogP: 4.14
• TPSA: 148.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(Z)-[(15S,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide?

The IUPAC name of 2-amino-N-[(Z)-[(15S,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide (CID 126038746) is 2-amino-N-[(Z)-[(15S,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide.

What is the SMILES notation for 2-amino-N-[(Z)-[(15S,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide?

The canonical SMILES for 2-amino-N-[(Z)-[(15S,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide is Nc1ccccc1C(=O)N/N=C\C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12.

What is the InChIKey of 2-amino-N-[(Z)-[(15S,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide?

The InChIKey is CNCBVKOKYUABKL-RAAYPUKUSA-N. The full InChI is InChI=1S/C32H23N5O5/c33-25-12-6-3-9-22(25)29(38)35-34-17-32-23-10-4-1-7-20(23)26(21-8-2-5-11-24(21)32)27-28(32)31(40)36(30(27)39)18-13-15-19(16-14-18)37(41)42/h1-17,26-28H,33H2,(H,35,38)/b34-17-/t26?,27-,28-,32?/m1/s1.

What are the key properties of 2-amino-N-[(Z)-[(15S,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide?

2-amino-N-[(Z)-[(15S,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide has a molecular weight of 557.57 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(Z)-[(15S,19R)-17-(4-nitrophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]benzamide is sourced from PubChem (CID 126038746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).