(2S)-2-[(15R,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-(3-nitrophenyl)-3-phenylpropanamide

C33H25N3O5 — CID 100861637

About (2S)-2-[(15R,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-(3-nitrophenyl)-3-phenylpropanamide

(2S)-2-[(15R,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-(3-nitrophenyl)-3-phenylpropanamide (PubChem CID 100861637) has the molecular formula C33H25N3O5 and a molecular weight of 543.58 g/mol. Its IUPAC name is (2S)-2-[(15R,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-(3-nitrophenyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(15R,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-(3-nitrophenyl)-3-phenylpropanamide
• PubChem CID: 100861637
• Molecular Formula: C33H25N3O5
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.18
• IUPAC Name: (2S)-2-[(15R,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-(3-nitrophenyl)-3-phenylpropanamide
• SMILES: O=C(Nc1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O
• InChI: InChI=1S/C33H25N3O5/c37-31(34-20-11-8-12-21(18-20)36(40)41)26(17-19-9-2-1-3-10-19)35-32(38)29-27-22-13-4-5-14-23(22)28(30(29)33(35)39)25-16-7-6-15-24(25)27/h1-16,18,26-30H,17H2,(H,34,37)/t26-,27?,28?,29+,30+/m0/s1
• InChIKey: LMAQIYCMSJFVFQ-OJTHMWKKSA-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 (2S)-2-[(15R,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-(3-nitrophenyl)-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(15R,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-(3-nitrophenyl)-3-phenylpropanamide (CID 100861637) is (2S)-2-[(15R,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-(3-nitrophenyl)-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(15R,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-(3-nitrophenyl)-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(15R,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-(3-nitrophenyl)-3-phenylpropanamide is O=C(Nc1cccc([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O.

What is the InChIKey of (2S)-2-[(15R,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-(3-nitrophenyl)-3-phenylpropanamide?

The InChIKey is LMAQIYCMSJFVFQ-OJTHMWKKSA-N. The full InChI is InChI=1S/C33H25N3O5/c37-31(34-20-11-8-12-21(18-20)36(40)41)26(17-19-9-2-1-3-10-19)35-32(38)29-27-22-13-4-5-14-23(22)28(30(29)33(35)39)25-16-7-6-15-24(25)27/h1-16,18,26-30H,17H2,(H,34,37)/t26-,27?,28?,29+,30+/m0/s1.

What are the key properties of (2S)-2-[(15R,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-(3-nitrophenyl)-3-phenylpropanamide?

(2S)-2-[(15R,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-(3-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 (2S)-2-[(15R,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-(3-nitrophenyl)-3-phenylpropanamide is sourced from PubChem (CID 100861637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).