N-(2-aminophenyl)-3-[4-[(1S)-2-(4-tert-butylanilino)-1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide

C34H41N5O3 — CID 91458316

About N-(2-aminophenyl)-3-[4-[(1S)-2-(4-tert-butylanilino)-1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide

N-(2-aminophenyl)-3-[4-[(1S)-2-(4-tert-butylanilino)-1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 91458316) has the molecular formula C34H41N5O3 and a molecular weight of 567.73 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-[4-[(1S)-2-(4-tert-butylanilino)-1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-3-[4-[(1S)-2-(4-tert-butylanilino)-1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
• PubChem CID: 91458316
• Molecular Formula: C34H41N5O3
• Molecular Weight: 567.73 g/mol
• Exact Mass: 567.32
• IUPAC Name: N-(2-aminophenyl)-3-[4-[(1S)-2-(4-tert-butylanilino)-1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
• SMILES: CC(C)(C)c1ccc(NC(=O)[C@@H](NCCN2CC3CC2CO3)c2ccc(C=CC(=O)Nc3ccccc3N)cc2)cc1
• InChI: InChI=1S/C34H41N5O3/c1-34(2,3)25-13-15-26(16-14-25)37-33(41)32(36-18-19-39-21-28-20-27(39)22-42-28)24-11-8-23(9-12-24)10-17-31(40)38-30-7-5-4-6-29(30)35/h4-17,27-28,32,36H,18-22,35H2,1-3H3,(H,37,41)(H,38,40)/t27?,28?,32-/m0/s1
• InChIKey: JCUMRODNFJPZBH-HMELLBQWSA-N
• XLogP: 4.96
• TPSA: 108.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.73
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-3-[4-[(1S)-2-(4-tert-butylanilino)-1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide?

The IUPAC name of N-(2-aminophenyl)-3-[4-[(1S)-2-(4-tert-butylanilino)-1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide (CID 91458316) is N-(2-aminophenyl)-3-[4-[(1S)-2-(4-tert-butylanilino)-1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-(2-aminophenyl)-3-[4-[(1S)-2-(4-tert-butylanilino)-1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide?

The canonical SMILES for N-(2-aminophenyl)-3-[4-[(1S)-2-(4-tert-butylanilino)-1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide is CC(C)(C)c1ccc(NC(=O)[C@@H](NCCN2CC3CC2CO3)c2ccc(C=CC(=O)Nc3ccccc3N)cc2)cc1.

What is the InChIKey of N-(2-aminophenyl)-3-[4-[(1S)-2-(4-tert-butylanilino)-1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide?

The InChIKey is JCUMRODNFJPZBH-HMELLBQWSA-N. The full InChI is InChI=1S/C34H41N5O3/c1-34(2,3)25-13-15-26(16-14-25)37-33(41)32(36-18-19-39-21-28-20-27(39)22-42-28)24-11-8-23(9-12-24)10-17-31(40)38-30-7-5-4-6-29(30)35/h4-17,27-28,32,36H,18-22,35H2,1-3H3,(H,37,41)(H,38,40)/t27?,28?,32-/m0/s1.

What are the key properties of N-(2-aminophenyl)-3-[4-[(1S)-2-(4-tert-butylanilino)-1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide?

N-(2-aminophenyl)-3-[4-[(1S)-2-(4-tert-butylanilino)-1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 567.73 g/mol, XLogP of 4.96, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-3-[4-[(1S)-2-(4-tert-butylanilino)-1-[2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 91458316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).