ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate

C31H31N3O6 — CID 15959303

About ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate

ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate (PubChem CID 15959303) has the molecular formula C31H31N3O6 and a molecular weight of 541.60 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate
• PubChem CID: 15959303
• Molecular Formula: C31H31N3O6
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.22
• IUPAC Name: ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate
• SMILES: CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C31H31N3O6/c1-2-40-30(36)20-16-26(21-24-9-5-3-6-10-24)32-31(37)28(22-25-11-7-4-8-12-25)33-29(35)19-15-23-13-17-27(18-14-23)34(38)39/h3-20,26,28H,2,21-22H2,1H3,(H,32,37)(H,33,35)/b19-15+,20-16+/t26-,28+/m1/s1
• InChIKey: XAYRYKDJTCRRDA-FGOHTXDJSA-N
• XLogP: 4.18
• TPSA: 127.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate?

The IUPAC name of ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate (CID 15959303) is ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate.

What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate?

The canonical SMILES for ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate is CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate?

The InChIKey is XAYRYKDJTCRRDA-FGOHTXDJSA-N. The full InChI is InChI=1S/C31H31N3O6/c1-2-40-30(36)20-16-26(21-24-9-5-3-6-10-24)32-31(37)28(22-25-11-7-4-8-12-25)33-29(35)19-15-23-13-17-27(18-14-23)34(38)39/h3-20,26,28H,2,21-22H2,1H3,(H,32,37)(H,33,35)/b19-15+,20-16+/t26-,28+/m1/s1.

What are the key properties of ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate?

ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate has a molecular weight of 541.60 g/mol, XLogP of 4.18, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-4-[[(2S)-2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoyl]amino]-5-phenylpent-2-enoate is sourced from PubChem (CID 15959303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).