N-[(Z)-[(15S,19R)-17-(2-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]-2-phenylacetamide

C33H24N4O5 — CID 126046667

About N-[(Z)-[(15S,19R)-17-(2-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]-2-phenylacetamide

N-[(Z)-[(15S,19R)-17-(2-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]-2-phenylacetamide (PubChem CID 126046667) has the molecular formula C33H24N4O5 and a molecular weight of 556.58 g/mol. Its IUPAC name is N-[(Z)-[(15S,19R)-17-(2-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]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(Z)-[(15S,19R)-17-(2-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]-2-phenylacetamide
• PubChem CID: 126046667
• Molecular Formula: C33H24N4O5
• Molecular Weight: 556.58 g/mol
• Exact Mass: 556.17
• IUPAC Name: N-[(Z)-[(15S,19R)-17-(2-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]-2-phenylacetamide
• SMILES: O=C(Cc1ccccc1)N/N=C\C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12
• InChI: InChI=1S/C33H24N4O5/c38-27(18-20-10-2-1-3-11-20)35-34-19-33-23-14-6-4-12-21(23)28(22-13-5-7-15-24(22)33)29-30(33)32(40)36(31(29)39)25-16-8-9-17-26(25)37(41)42/h1-17,19,28-30H,18H2,(H,35,38)/b34-19-/t28?,29-,30-,33?/m1/s1
• InChIKey: YBJCHOJDKNZWKP-ZANVMTKOSA-N
• XLogP: 4.49
• TPSA: 121.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,19R)-17-(2-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]-2-phenylacetamide?

The IUPAC name of N-[(Z)-[(15S,19R)-17-(2-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]-2-phenylacetamide (CID 126046667) is N-[(Z)-[(15S,19R)-17-(2-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]-2-phenylacetamide.

What is the SMILES notation for N-[(Z)-[(15S,19R)-17-(2-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]-2-phenylacetamide?

The canonical SMILES for N-[(Z)-[(15S,19R)-17-(2-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]-2-phenylacetamide is O=C(Cc1ccccc1)N/N=C\C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3[N+](=O)[O-])C(=O)[C@@H]12.

What is the InChIKey of N-[(Z)-[(15S,19R)-17-(2-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]-2-phenylacetamide?

The InChIKey is YBJCHOJDKNZWKP-ZANVMTKOSA-N. The full InChI is InChI=1S/C33H24N4O5/c38-27(18-20-10-2-1-3-11-20)35-34-19-33-23-14-6-4-12-21(23)28(22-13-5-7-15-24(22)33)29-30(33)32(40)36(31(29)39)25-16-8-9-17-26(25)37(41)42/h1-17,19,28-30H,18H2,(H,35,38)/b34-19-/t28?,29-,30-,33?/m1/s1.

What are the key properties of N-[(Z)-[(15S,19R)-17-(2-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]-2-phenylacetamide?

N-[(Z)-[(15S,19R)-17-(2-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]-2-phenylacetamide has a molecular weight of 556.58 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(15S,19R)-17-(2-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]-2-phenylacetamide is sourced from PubChem (CID 126046667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).