N-[(Z)-[(15S,19S)-17-benzyl-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]-2-hydroxy-5-nitrobenzamide

C33H24N4O6 — CID 126054650

About N-[(Z)-[(15S,19S)-17-benzyl-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]-2-hydroxy-5-nitrobenzamide

N-[(Z)-[(15S,19S)-17-benzyl-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]-2-hydroxy-5-nitrobenzamide (PubChem CID 126054650) has the molecular formula C33H24N4O6 and a molecular weight of 572.58 g/mol. Its IUPAC name is N-[(Z)-[(15S,19S)-17-benzyl-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]-2-hydroxy-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(Z)-[(15S,19S)-17-benzyl-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]-2-hydroxy-5-nitrobenzamide
• PubChem CID: 126054650
• Molecular Formula: C33H24N4O6
• Molecular Weight: 572.58 g/mol
• Exact Mass: 572.17
• IUPAC Name: N-[(Z)-[(15S,19S)-17-benzyl-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]-2-hydroxy-5-nitrobenzamide
• SMILES: O=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)c1cc([N+](=O)[O-])ccc1O
• InChI: InChI=1S/C33H24N4O6/c38-26-15-14-20(37(42)43)16-23(26)30(39)35-34-18-33-24-12-6-4-10-21(24)27(22-11-5-7-13-25(22)33)28-29(33)32(41)36(31(28)40)17-19-8-2-1-3-9-19/h1-16,18,27-29,38H,17H2,(H,35,39)/b34-18-/t27?,28-,29+,33?/m0/s1
• InChIKey: RWTMYVHODLJFER-IKXSHLSNSA-N
• XLogP: 4.26
• TPSA: 142.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.58
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[(Z)-[(15S,19S)-17-benzyl-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]-2-hydroxy-5-nitrobenzamide?

The IUPAC name of N-[(Z)-[(15S,19S)-17-benzyl-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]-2-hydroxy-5-nitrobenzamide (CID 126054650) is N-[(Z)-[(15S,19S)-17-benzyl-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]-2-hydroxy-5-nitrobenzamide.

What is the SMILES notation for N-[(Z)-[(15S,19S)-17-benzyl-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]-2-hydroxy-5-nitrobenzamide?

The canonical SMILES for N-[(Z)-[(15S,19S)-17-benzyl-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]-2-hydroxy-5-nitrobenzamide is O=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)c1cc([N+](=O)[O-])ccc1O.

What is the InChIKey of N-[(Z)-[(15S,19S)-17-benzyl-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]-2-hydroxy-5-nitrobenzamide?

The InChIKey is RWTMYVHODLJFER-IKXSHLSNSA-N. The full InChI is InChI=1S/C33H24N4O6/c38-26-15-14-20(37(42)43)16-23(26)30(39)35-34-18-33-24-12-6-4-10-21(24)27(22-11-5-7-13-25(22)33)28-29(33)32(41)36(31(28)40)17-19-8-2-1-3-9-19/h1-16,18,27-29,38H,17H2,(H,35,39)/b34-18-/t27?,28-,29+,33?/m0/s1.

What are the key properties of N-[(Z)-[(15S,19S)-17-benzyl-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]-2-hydroxy-5-nitrobenzamide?

N-[(Z)-[(15S,19S)-17-benzyl-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]-2-hydroxy-5-nitrobenzamide has a molecular weight of 572.58 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(15S,19S)-17-benzyl-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]-2-hydroxy-5-nitrobenzamide is sourced from PubChem (CID 126054650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).