N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C31H32N2O5 — CID 155524425

About N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 155524425) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• PubChem CID: 155524425
• Molecular Formula: C31H32N2O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.23
• IUPAC Name: N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• SMILES: CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C31H32N2O5/c1-22(34)12-15-26(16-13-23-8-4-2-5-9-23)32-31(36)27(20-24-10-6-3-7-11-24)33-30(35)25-14-17-28-29(21-25)38-19-18-37-28/h2-12,14-15,17,21,26-27H,13,16,18-20H2,1H3,(H,32,36)(H,33,35)/b15-12+/t26-,27+/m1/s1
• InChIKey: VTRSKGWSVOGHRX-KIWHWNASSA-N
• XLogP: 4.06
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The IUPAC name of N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 155524425) is N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

What is the SMILES notation for N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The canonical SMILES for N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

The InChIKey is VTRSKGWSVOGHRX-KIWHWNASSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-22(34)12-15-26(16-13-23-8-4-2-5-9-23)32-31(36)27(20-24-10-6-3-7-11-24)33-30(35)25-14-17-28-29(21-25)38-19-18-37-28/h2-12,14-15,17,21,26-27H,13,16,18-20H2,1H3,(H,32,36)(H,33,35)/b15-12+/t26-,27+/m1/s1.

What are the key properties of N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?

N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 4.06, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 155524425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).