(3S)-4-[[(E)-2-[2-(2-fluoroethoxy)phenyl]prop-1-enyl]iminomethyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid

C31H43FN4O5 — CID 130369308

About (3S)-4-[[(E)-2-[2-(2-fluoroethoxy)phenyl]prop-1-enyl]iminomethyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid

(3S)-4-[[(E)-2-[2-(2-fluoroethoxy)phenyl]prop-1-enyl]iminomethyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid (PubChem CID 130369308) has the molecular formula C31H43FN4O5 and a molecular weight of 570.71 g/mol. Its IUPAC name is (3S)-4-[[(E)-2-[2-(2-fluoroethoxy)phenyl]prop-1-enyl]iminomethyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(E)-2-[2-(2-fluoroethoxy)phenyl]prop-1-enyl]iminomethyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid
• PubChem CID: 130369308
• Molecular Formula: C31H43FN4O5
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.32
• IUPAC Name: (3S)-4-[[(E)-2-[2-(2-fluoroethoxy)phenyl]prop-1-enyl]iminomethyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid
• SMILES: C=C(/C=N/C=C(\C)c1ccccc1OCCF)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
• InChI: InChI=1S/C31H43FN4O5/c1-22(26-7-3-4-8-28(26)41-17-13-32)19-34-20-23(2)27(18-30(38)39)35-31(40)25-6-5-16-36(21-25)29(37)10-9-24-11-14-33-15-12-24/h3-4,7-8,19-20,24-25,27,33H,2,5-6,9-18,21H2,1H3,(H,35,40)(H,38,39)/b22-19+,34-20+/t25-,27+/m1/s1
• InChIKey: PVMQUVXWDZTZTI-SHZKBEQHSA-N
• XLogP: 4.00
• TPSA: 120.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(E)-2-[2-(2-fluoroethoxy)phenyl]prop-1-enyl]iminomethyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid?

The IUPAC name of (3S)-4-[[(E)-2-[2-(2-fluoroethoxy)phenyl]prop-1-enyl]iminomethyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid (CID 130369308) is (3S)-4-[[(E)-2-[2-(2-fluoroethoxy)phenyl]prop-1-enyl]iminomethyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid.

What is the SMILES notation for (3S)-4-[[(E)-2-[2-(2-fluoroethoxy)phenyl]prop-1-enyl]iminomethyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid?

The canonical SMILES for (3S)-4-[[(E)-2-[2-(2-fluoroethoxy)phenyl]prop-1-enyl]iminomethyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid is C=C(/C=N/C=C(\C)c1ccccc1OCCF)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1.

What is the InChIKey of (3S)-4-[[(E)-2-[2-(2-fluoroethoxy)phenyl]prop-1-enyl]iminomethyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid?

The InChIKey is PVMQUVXWDZTZTI-SHZKBEQHSA-N. The full InChI is InChI=1S/C31H43FN4O5/c1-22(26-7-3-4-8-28(26)41-17-13-32)19-34-20-23(2)27(18-30(38)39)35-31(40)25-6-5-16-36(21-25)29(37)10-9-24-11-14-33-15-12-24/h3-4,7-8,19-20,24-25,27,33H,2,5-6,9-18,21H2,1H3,(H,35,40)(H,38,39)/b22-19+,34-20+/t25-,27+/m1/s1.

What are the key properties of (3S)-4-[[(E)-2-[2-(2-fluoroethoxy)phenyl]prop-1-enyl]iminomethyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid?

(3S)-4-[[(E)-2-[2-(2-fluoroethoxy)phenyl]prop-1-enyl]iminomethyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid has a molecular weight of 570.71 g/mol, XLogP of 4.00, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(E)-2-[2-(2-fluoroethoxy)phenyl]prop-1-enyl]iminomethyl]-3-[[(3R)-1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]pent-4-enoic acid is sourced from PubChem (CID 130369308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).