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

C33H40FN5O7S — CID 138805926

IUPAC(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(morpholin-4-ylsulfonylcarbamoyl)-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)N4CCOCC4)cc3c2)CC1
InChIInChI=1S/C33H40FN5O7S/c34-20-27(35)22-6-8-23(9-7-22)33(42)39-13-12-26(21-4-2-1-3-5-21)30(39)32(41)36-25-10-11-28-24(18-25)19-29(46-28)31(40)37-47(43,44)38-14-16-45-17-15-38/h1-5,10-11,18-19,22-23,26-27,30H,6-9,12-17,20,35H2,(H,36,41)(H,37,40)/t22?,23?,26-,27-,30+/m1/s1
InChIKeyFTJSNKPWBCPJDS-DUMZVDOFSA-N
MW669.78 g/mol
LogP3.17
Rot. Bonds9

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

(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(morpholin-4-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide (PubChem CID 138805926) has the molecular formula C33H40FN5O7S and a molecular weight of 669.78 g/mol. Its IUPAC name is (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(morpholin-4-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(morpholin-4-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide
PubChem CID138805926
Molecular FormulaC33H40FN5O7S
Molecular Weight669.78 g/mol
Exact Mass669.26
IUPAC Name(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(morpholin-4-ylsulfonylcarbamoyl)-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)N4CCOCC4)cc3c2)CC1
InChIInChI=1S/C33H40FN5O7S/c34-20-27(35)22-6-8-23(9-7-22)33(42)39-13-12-26(21-4-2-1-3-5-21)30(39)32(41)36-25-10-11-28-24(18-25)19-29(46-28)31(40)37-47(43,44)38-14-16-45-17-15-38/h1-5,10-11,18-19,22-23,26-27,30H,6-9,12-17,20,35H2,(H,36,41)(H,37,40)/t22?,23?,26-,27-,30+/m1/s1
InChIKeyFTJSNKPWBCPJDS-DUMZVDOFSA-N
XLogP3.17
TPSA164.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.78
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(morpholin-4-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide with MolForge

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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-(morpholin-4-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(morpholin-4-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide (CID 138805926) is (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(morpholin-4-ylsulfonylcarbamoyl)-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-(morpholin-4-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(morpholin-4-ylsulfonylcarbamoyl)-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)N4CCOCC4)cc3c2)CC1.
What is the InChIKey of (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(morpholin-4-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide?
The InChIKey is FTJSNKPWBCPJDS-DUMZVDOFSA-N. The full InChI is InChI=1S/C33H40FN5O7S/c34-20-27(35)22-6-8-23(9-7-22)33(42)39-13-12-26(21-4-2-1-3-5-21)30(39)32(41)36-25-10-11-28-24(18-25)19-29(46-28)31(40)37-47(43,44)38-14-16-45-17-15-38/h1-5,10-11,18-19,22-23,26-27,30H,6-9,12-17,20,35H2,(H,36,41)(H,37,40)/t22?,23?,26-,27-,30+/m1/s1.
What are the key properties of (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(morpholin-4-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide?
(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(morpholin-4-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide has a molecular weight of 669.78 g/mol, XLogP of 3.17, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-N-[2-(morpholin-4-ylsulfonylcarbamoyl)-1-benzofuran-5-yl]-3-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 138805926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).