(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(benzenesulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide

C35H37FN4O6S — CID 138805925

IUPAC(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(benzenesulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide
SMILESN[C@H](CF)C1CCC(C(=O)N2CC[C@H](c3ccccc3)[C@H]2C(=O)Nc2ccc3oc(C(=O)NS(=O)(=O)c4ccccc4)cc3c2)CC1
InChIInChI=1S/C35H37FN4O6S/c36-21-29(37)23-11-13-24(14-12-23)35(43)40-18-17-28(22-7-3-1-4-8-22)32(40)34(42)38-26-15-16-30-25(19-26)20-31(46-30)33(41)39-47(44,45)27-9-5-2-6-10-27/h1-10,15-16,19-20,23-24,28-29,32H,11-14,17-18,21,37H2,(H,38,42)(H,39,41)/t23?,24?,28-,29-,32+/m1/s1
InChIKeyXYUCDEMKBIBRIA-AVOYITPHSA-N
MW660.77 g/mol
LogP4.98
Rot. Bonds9

About (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(benzenesulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide

(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(benzenesulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide (PubChem CID 138805925) has the molecular formula C35H37FN4O6S and a molecular weight of 660.77 g/mol. Its IUPAC name is (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(benzenesulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(benzenesulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide
PubChem CID138805925
Molecular FormulaC35H37FN4O6S
Molecular Weight660.77 g/mol
Exact Mass660.24
IUPAC Name(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(benzenesulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide
SMILESN[C@H](CF)C1CCC(C(=O)N2CC[C@H](c3ccccc3)[C@H]2C(=O)Nc2ccc3oc(C(=O)NS(=O)(=O)c4ccccc4)cc3c2)CC1
InChIInChI=1S/C35H37FN4O6S/c36-21-29(37)23-11-13-24(14-12-23)35(43)40-18-17-28(22-7-3-1-4-8-22)32(40)34(42)38-26-15-16-30-25(19-26)20-31(46-30)33(41)39-47(44,45)27-9-5-2-6-10-27/h1-10,15-16,19-20,23-24,28-29,32H,11-14,17-18,21,37H2,(H,38,42)(H,39,41)/t23?,24?,28-,29-,32+/m1/s1
InChIKeyXYUCDEMKBIBRIA-AVOYITPHSA-N
XLogP4.98
TPSA151.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.77
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(benzenesulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(benzenesulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide (CID 138805925) is (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(benzenesulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(benzenesulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(benzenesulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide is N[C@H](CF)C1CCC(C(=O)N2CC[C@H](c3ccccc3)[C@H]2C(=O)Nc2ccc3oc(C(=O)NS(=O)(=O)c4ccccc4)cc3c2)CC1.
What is the InChIKey of (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(benzenesulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide?
The InChIKey is XYUCDEMKBIBRIA-AVOYITPHSA-N. The full InChI is InChI=1S/C35H37FN4O6S/c36-21-29(37)23-11-13-24(14-12-23)35(43)40-18-17-28(22-7-3-1-4-8-22)32(40)34(42)38-26-15-16-30-25(19-26)20-31(46-30)33(41)39-47(44,45)27-9-5-2-6-10-27/h1-10,15-16,19-20,23-24,28-29,32H,11-14,17-18,21,37H2,(H,38,42)(H,39,41)/t23?,24?,28-,29-,32+/m1/s1.
What are the key properties of (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(benzenesulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide?
(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(benzenesulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide has a molecular weight of 660.77 g/mol, XLogP of 4.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(benzenesulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 138805925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).