ethyl (4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(1,3-dithiolane-2-carbonylamino)-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate

C27H37FN4O6S2 — CID 90984274

About ethyl (4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(1,3-dithiolane-2-carbonylamino)-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate

ethyl (4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(1,3-dithiolane-2-carbonylamino)-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate (PubChem CID 90984274) has the molecular formula C27H37FN4O6S2 and a molecular weight of 596.75 g/mol. Its IUPAC name is ethyl (4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(1,3-dithiolane-2-carbonylamino)-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate.

Molecular Properties

• Compound Name: ethyl (4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(1,3-dithiolane-2-carbonylamino)-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate
• PubChem CID: 90984274
• Molecular Formula: C27H37FN4O6S2
• Molecular Weight: 596.75 g/mol
• Exact Mass: 596.21
• IUPAC Name: ethyl (4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(1,3-dithiolane-2-carbonylamino)-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate
• SMILES: CCOC(=O)C=C[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)C1SCCS1)C(C)C
• InChI: InChI=1S/C27H37FN4O6S2/c1-4-38-22(34)12-10-19(9-11-21(29)33)30-24(35)20(15-17-5-7-18(28)8-6-17)31-25(36)23(16(2)3)32-26(37)27-39-13-14-40-27/h5-8,10,12,16,19-20,23,27H,4,9,11,13-15H2,1-3H3,(H2,29,33)(H,30,35)(H,31,36)(H,32,37)/t19-,20-,23-/m0/s1
• InChIKey: WGLQZZQAWGRMRA-JTAQYXEDSA-N
• XLogP: 1.67
• TPSA: 156.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.75
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(1,3-dithiolane-2-carbonylamino)-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate?

The IUPAC name of ethyl (4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(1,3-dithiolane-2-carbonylamino)-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate (CID 90984274) is ethyl (4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(1,3-dithiolane-2-carbonylamino)-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate.

What is the SMILES notation for ethyl (4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(1,3-dithiolane-2-carbonylamino)-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate?

The canonical SMILES for ethyl (4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(1,3-dithiolane-2-carbonylamino)-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate is CCOC(=O)C=C[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)C1SCCS1)C(C)C.

What is the InChIKey of ethyl (4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(1,3-dithiolane-2-carbonylamino)-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate?

The InChIKey is WGLQZZQAWGRMRA-JTAQYXEDSA-N. The full InChI is InChI=1S/C27H37FN4O6S2/c1-4-38-22(34)12-10-19(9-11-21(29)33)30-24(35)20(15-17-5-7-18(28)8-6-17)31-25(36)23(16(2)3)32-26(37)27-39-13-14-40-27/h5-8,10,12,16,19-20,23,27H,4,9,11,13-15H2,1-3H3,(H2,29,33)(H,30,35)(H,31,36)(H,32,37)/t19-,20-,23-/m0/s1.

What are the key properties of ethyl (4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(1,3-dithiolane-2-carbonylamino)-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate?

ethyl (4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(1,3-dithiolane-2-carbonylamino)-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate has a molecular weight of 596.75 g/mol, XLogP of 1.67, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(1,3-dithiolane-2-carbonylamino)-3-methylbutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 90984274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).