tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate

C31H37FN4O6S — CID 66924566

About tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 66924566) has the molecular formula C31H37FN4O6S and a molecular weight of 612.72 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate
• PubChem CID: 66924566
• Molecular Formula: C31H37FN4O6S
• Molecular Weight: 612.72 g/mol
• Exact Mass: 612.24
• IUPAC Name: tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate
• SMILES: C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C31H37FN4O6S/c1-20(35-43(40,41)26-14-9-23(32)10-15-26)29(38)34-24-11-7-21(8-12-24)18-25-13-16-27(28(37)22-6-5-17-33-19-22)36(25)30(39)42-31(2,3)4/h5-12,14-15,17,19-20,25,27-28,35,37H,13,16,18H2,1-4H3,(H,34,38)/t20-,25-,27+,28+/m0/s1
• InChIKey: TVFUXOCJKNCDSP-REFVCUPQSA-N
• XLogP: 4.57
• TPSA: 137.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate (CID 66924566) is tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate is C[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate?

The InChIKey is TVFUXOCJKNCDSP-REFVCUPQSA-N. The full InChI is InChI=1S/C31H37FN4O6S/c1-20(35-43(40,41)26-14-9-23(32)10-15-26)29(38)34-24-11-7-21(8-12-24)18-25-13-16-27(28(37)22-6-5-17-33-19-22)36(25)30(39)42-31(2,3)4/h5-12,14-15,17,19-20,25,27-28,35,37H,13,16,18H2,1-4H3,(H,34,38)/t20-,25-,27+,28+/m0/s1.

What are the key properties of tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 612.72 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5R)-2-[[4-[[(2S)-2-[(4-fluorophenyl)sulfonylamino]propanoyl]amino]phenyl]methyl]-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66924566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).