(2R)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-nitrophenyl)-3-phenylpropanamide

C33H25N3O5 — CID 92905359

About (2R)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-nitrophenyl)-3-phenylpropanamide

(2R)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-nitrophenyl)-3-phenylpropanamide (PubChem CID 92905359) has the molecular formula C33H25N3O5 and a molecular weight of 543.58 g/mol. Its IUPAC name is (2R)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-nitrophenyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-nitrophenyl)-3-phenylpropanamide
• PubChem CID: 92905359
• Molecular Formula: C33H25N3O5
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.18
• IUPAC Name: (2R)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-nitrophenyl)-3-phenylpropanamide
• SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
• InChI: InChI=1S/C33H25N3O5/c37-31(34-20-14-16-21(17-15-20)36(40)41)26(18-19-8-2-1-3-9-19)35-32(38)29-27-22-10-4-5-11-23(22)28(30(29)33(35)39)25-13-7-6-12-24(25)27/h1-17,26-30H,18H2,(H,34,37)/t26-,27?,28?,29-,30+/m1/s1
• InChIKey: ITHYJZTURXOKBD-KARJICKBSA-N
• XLogP: 5.04
• TPSA: 109.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-nitrophenyl)-3-phenylpropanamide?

The IUPAC name of (2R)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-nitrophenyl)-3-phenylpropanamide (CID 92905359) is (2R)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-nitrophenyl)-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-nitrophenyl)-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-nitrophenyl)-3-phenylpropanamide is O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O.

What is the InChIKey of (2R)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-nitrophenyl)-3-phenylpropanamide?

The InChIKey is ITHYJZTURXOKBD-KARJICKBSA-N. The full InChI is InChI=1S/C33H25N3O5/c37-31(34-20-14-16-21(17-15-20)36(40)41)26(18-19-8-2-1-3-9-19)35-32(38)29-27-22-10-4-5-11-23(22)28(30(29)33(35)39)25-13-7-6-12-24(25)27/h1-17,26-30H,18H2,(H,34,37)/t26-,27?,28?,29-,30+/m1/s1.

What are the key properties of (2R)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-nitrophenyl)-3-phenylpropanamide?

(2R)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-nitrophenyl)-3-phenylpropanamide has a molecular weight of 543.58 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(15S,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-N-(4-nitrophenyl)-3-phenylpropanamide is sourced from PubChem (CID 92905359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).