pyridin-3-ylmethyl (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

C31H38FN5O6S2 — CID 91418810

About pyridin-3-ylmethyl (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

pyridin-3-ylmethyl (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 91418810) has the molecular formula C31H38FN5O6S2 and a molecular weight of 659.81 g/mol. Its IUPAC name is pyridin-3-ylmethyl (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: pyridin-3-ylmethyl (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: 91418810
• Molecular Formula: C31H38FN5O6S2
• Molecular Weight: 659.81 g/mol
• Exact Mass: 659.22
• IUPAC Name: pyridin-3-ylmethyl (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: CC(C)[C@H](NC(=O)C1SCCS1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](C=CC(=O)OCc1cccnc1)CCC(N)=O
• InChI: InChI=1S/C31H38FN5O6S2/c1-19(2)27(37-30(42)31-44-14-15-45-31)29(41)36-24(16-20-5-7-22(32)8-6-20)28(40)35-23(9-11-25(33)38)10-12-26(39)43-18-21-4-3-13-34-17-21/h3-8,10,12-13,17,19,23-24,27,31H,9,11,14-16,18H2,1-2H3,(H2,33,38)(H,35,40)(H,36,41)(H,37,42)/t23-,24-,27-/m0/s1
• InChIKey: QEAHCISDPQIUNO-DPZBCOQUSA-N
• XLogP: 2.24
• TPSA: 169.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.81
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl (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 pyridin-3-ylmethyl (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 91418810) is pyridin-3-ylmethyl (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 pyridin-3-ylmethyl (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 pyridin-3-ylmethyl (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 CC(C)[C@H](NC(=O)C1SCCS1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](C=CC(=O)OCc1cccnc1)CCC(N)=O.

What is the InChIKey of pyridin-3-ylmethyl (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 QEAHCISDPQIUNO-DPZBCOQUSA-N. The full InChI is InChI=1S/C31H38FN5O6S2/c1-19(2)27(37-30(42)31-44-14-15-45-31)29(41)36-24(16-20-5-7-22(32)8-6-20)28(40)35-23(9-11-25(33)38)10-12-26(39)43-18-21-4-3-13-34-17-21/h3-8,10,12-13,17,19,23-24,27,31H,9,11,14-16,18H2,1-2H3,(H2,33,38)(H,35,40)(H,36,41)(H,37,42)/t23-,24-,27-/m0/s1.

What are the key properties of pyridin-3-ylmethyl (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?

pyridin-3-ylmethyl (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 659.81 g/mol, XLogP of 2.24, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for pyridin-3-ylmethyl (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 91418810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).