(2R)-N-[(Z)-[(15S,19S)-17-(4-chloro-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-hydroxy-2-phenylacetamide

C33H23ClN4O6 — CID 126152368

About (2R)-N-[(Z)-[(15S,19S)-17-(4-chloro-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-hydroxy-2-phenylacetamide

(2R)-N-[(Z)-[(15S,19S)-17-(4-chloro-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-hydroxy-2-phenylacetamide (PubChem CID 126152368) has the molecular formula C33H23ClN4O6 and a molecular weight of 607.02 g/mol. Its IUPAC name is (2R)-N-[(Z)-[(15S,19S)-17-(4-chloro-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-hydroxy-2-phenylacetamide.

Molecular Properties

• Compound Name: (2R)-N-[(Z)-[(15S,19S)-17-(4-chloro-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-hydroxy-2-phenylacetamide
• PubChem CID: 126152368
• Molecular Formula: C33H23ClN4O6
• Molecular Weight: 607.02 g/mol
• Exact Mass: 606.13
• IUPAC Name: (2R)-N-[(Z)-[(15S,19S)-17-(4-chloro-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-hydroxy-2-phenylacetamide
• SMILES: O=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@@H]12)[C@H](O)c1ccccc1
• InChI: InChI=1S/C33H23ClN4O6/c34-19-14-15-24(25(16-19)38(43)44)37-31(41)27-26-20-10-4-6-12-22(20)33(28(27)32(37)42,23-13-7-5-11-21(23)26)17-35-36-30(40)29(39)18-8-2-1-3-9-18/h1-17,26-29,39H,(H,36,40)/b35-17-/t26?,27-,28+,29+,33?/m0/s1
• InChIKey: REXYJWJRNSPBPO-IRUMXJOMSA-N
• XLogP: 4.63
• TPSA: 142.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.02
LogP ≤ 5	4.63
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 (2R)-N-[(Z)-[(15S,19S)-17-(4-chloro-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-hydroxy-2-phenylacetamide?

The IUPAC name of (2R)-N-[(Z)-[(15S,19S)-17-(4-chloro-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-hydroxy-2-phenylacetamide (CID 126152368) is (2R)-N-[(Z)-[(15S,19S)-17-(4-chloro-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-hydroxy-2-phenylacetamide.

What is the SMILES notation for (2R)-N-[(Z)-[(15S,19S)-17-(4-chloro-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-hydroxy-2-phenylacetamide?

The canonical SMILES for (2R)-N-[(Z)-[(15S,19S)-17-(4-chloro-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-hydroxy-2-phenylacetamide is O=C(N/N=C\C12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3[N+](=O)[O-])C(=O)[C@@H]12)[C@H](O)c1ccccc1.

What is the InChIKey of (2R)-N-[(Z)-[(15S,19S)-17-(4-chloro-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-hydroxy-2-phenylacetamide?

The InChIKey is REXYJWJRNSPBPO-IRUMXJOMSA-N. The full InChI is InChI=1S/C33H23ClN4O6/c34-19-14-15-24(25(16-19)38(43)44)37-31(41)27-26-20-10-4-6-12-22(20)33(28(27)32(37)42,23-13-7-5-11-21(23)26)17-35-36-30(40)29(39)18-8-2-1-3-9-18/h1-17,26-29,39H,(H,36,40)/b35-17-/t26?,27-,28+,29+,33?/m0/s1.

What are the key properties of (2R)-N-[(Z)-[(15S,19S)-17-(4-chloro-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-hydroxy-2-phenylacetamide?

(2R)-N-[(Z)-[(15S,19S)-17-(4-chloro-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-hydroxy-2-phenylacetamide has a molecular weight of 607.02 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(Z)-[(15S,19S)-17-(4-chloro-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-hydroxy-2-phenylacetamide is sourced from PubChem (CID 126152368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).