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

C33H25BrN2O3 — CID 98126202

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

(2R)-N-(4-bromophenyl)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-phenylpropanamide (PubChem CID 98126202) has the molecular formula C33H25BrN2O3 and a molecular weight of 577.48 g/mol. Its IUPAC name is (2R)-N-(4-bromophenyl)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-(4-bromophenyl)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-phenylpropanamide
• PubChem CID: 98126202
• Molecular Formula: C33H25BrN2O3
• Molecular Weight: 577.48 g/mol
• Exact Mass: 576.10
• IUPAC Name: (2R)-N-(4-bromophenyl)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-phenylpropanamide
• SMILES: O=C(Nc1ccc(Br)cc1)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
• InChI: InChI=1S/C33H25BrN2O3/c34-20-14-16-21(17-15-20)35-31(37)26(18-19-8-2-1-3-9-19)36-32(38)29-27-22-10-4-5-11-23(22)28(30(29)33(36)39)25-13-7-6-12-24(25)27/h1-17,26-30H,18H2,(H,35,37)/t26-,27?,28?,29+,30+/m1/s1
• InChIKey: QMPARPRPTAIPEJ-VJBGASIXSA-N
• XLogP: 5.89
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.48
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R)-N-(4-bromophenyl)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-phenylpropanamide (CID 98126202) is (2R)-N-(4-bromophenyl)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-phenylpropanamide.

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

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

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

The InChIKey is QMPARPRPTAIPEJ-VJBGASIXSA-N. The full InChI is InChI=1S/C33H25BrN2O3/c34-20-14-16-21(17-15-20)35-31(37)26(18-19-8-2-1-3-9-19)36-32(38)29-27-22-10-4-5-11-23(22)28(30(29)33(36)39)25-13-7-6-12-24(25)27/h1-17,26-30H,18H2,(H,35,37)/t26-,27?,28?,29+,30+/m1/s1.

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

(2R)-N-(4-bromophenyl)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-phenylpropanamide has a molecular weight of 577.48 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(4-bromophenyl)-2-[(15S,19S)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]-3-phenylpropanamide is sourced from PubChem (CID 98126202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).