tert-butyl (3R)-3-[[(2S)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]-4-[(3S)-2-oxopiperidin-3-yl]-2-sulfanylbutanoate

C29H36FN3O5S — CID 72694325

About tert-butyl (3R)-3-[[(2S)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]-4-[(3S)-2-oxopiperidin-3-yl]-2-sulfanylbutanoate

tert-butyl (3R)-3-[[(2S)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]-4-[(3S)-2-oxopiperidin-3-yl]-2-sulfanylbutanoate (PubChem CID 72694325) has the molecular formula C29H36FN3O5S and a molecular weight of 557.69 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(2S)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]-4-[(3S)-2-oxopiperidin-3-yl]-2-sulfanylbutanoate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[[(2S)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]-4-[(3S)-2-oxopiperidin-3-yl]-2-sulfanylbutanoate
• PubChem CID: 72694325
• Molecular Formula: C29H36FN3O5S
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.24
• IUPAC Name: tert-butyl (3R)-3-[[(2S)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]-4-[(3S)-2-oxopiperidin-3-yl]-2-sulfanylbutanoate
• SMILES: CC(C)(C)OC(=O)C(S)[C@@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C29H36FN3O5S/c1-29(2,3)38-28(37)24(39)22(17-20-10-7-15-31-25(20)34)32-27(36)23(16-18-11-13-21(30)14-12-18)33-26(35)19-8-5-4-6-9-19/h4-6,8-9,11-14,20,22-24,39H,7,10,15-17H2,1-3H3,(H,31,34)(H,32,36)(H,33,35)/t20-,22+,23-,24?/m0/s1
• InChIKey: IVGOWBIHJKVQLQ-GKXQJSAQSA-N
• XLogP: 3.21
• TPSA: 113.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(2S)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]-4-[(3S)-2-oxopiperidin-3-yl]-2-sulfanylbutanoate?

The IUPAC name of tert-butyl (3R)-3-[[(2S)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]-4-[(3S)-2-oxopiperidin-3-yl]-2-sulfanylbutanoate (CID 72694325) is tert-butyl (3R)-3-[[(2S)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]-4-[(3S)-2-oxopiperidin-3-yl]-2-sulfanylbutanoate.

What is the SMILES notation for tert-butyl (3R)-3-[[(2S)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]-4-[(3S)-2-oxopiperidin-3-yl]-2-sulfanylbutanoate?

The canonical SMILES for tert-butyl (3R)-3-[[(2S)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]-4-[(3S)-2-oxopiperidin-3-yl]-2-sulfanylbutanoate is CC(C)(C)OC(=O)C(S)[C@@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1ccccc1.

What is the InChIKey of tert-butyl (3R)-3-[[(2S)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]-4-[(3S)-2-oxopiperidin-3-yl]-2-sulfanylbutanoate?

The InChIKey is IVGOWBIHJKVQLQ-GKXQJSAQSA-N. The full InChI is InChI=1S/C29H36FN3O5S/c1-29(2,3)38-28(37)24(39)22(17-20-10-7-15-31-25(20)34)32-27(36)23(16-18-11-13-21(30)14-12-18)33-26(35)19-8-5-4-6-9-19/h4-6,8-9,11-14,20,22-24,39H,7,10,15-17H2,1-3H3,(H,31,34)(H,32,36)(H,33,35)/t20-,22+,23-,24?/m0/s1.

What are the key properties of tert-butyl (3R)-3-[[(2S)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]-4-[(3S)-2-oxopiperidin-3-yl]-2-sulfanylbutanoate?

tert-butyl (3R)-3-[[(2S)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]-4-[(3S)-2-oxopiperidin-3-yl]-2-sulfanylbutanoate has a molecular weight of 557.69 g/mol, XLogP of 3.21, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[[(2S)-2-benzamido-3-(4-fluorophenyl)propanoyl]amino]-4-[(3S)-2-oxopiperidin-3-yl]-2-sulfanylbutanoate is sourced from PubChem (CID 72694325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).