5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid

C29H37F2N3O5 — CID 118101113

IUPAC5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid
SMILESN[C@H](C(F)F)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3oc(C(=O)O)cc3c2)CC1
InChIInChI=1S/C29H37F2N3O5/c30-26(31)24(32)17-6-8-18(9-7-17)28(36)34-13-12-21(16-4-2-1-3-5-16)25(34)27(35)33-20-10-11-22-19(14-20)15-23(39-22)29(37)38/h10-11,14-18,21,24-26H,1-9,12-13,32H2,(H,33,35)(H,37,38)/t17?,18?,21-,24-,25-/m0/s1
InChIKeySTOJNAZYGJYLQL-BQGREKOMSA-N
MW545.63 g/mol
LogP5.27
Rot. Bonds7

About 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid

5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid (PubChem CID 118101113) has the molecular formula C29H37F2N3O5 and a molecular weight of 545.63 g/mol. Its IUPAC name is 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid
PubChem CID118101113
Molecular FormulaC29H37F2N3O5
Molecular Weight545.63 g/mol
Exact Mass545.27
IUPAC Name5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid
SMILESN[C@H](C(F)F)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3oc(C(=O)O)cc3c2)CC1
InChIInChI=1S/C29H37F2N3O5/c30-26(31)24(32)17-6-8-18(9-7-17)28(36)34-13-12-21(16-4-2-1-3-5-16)25(34)27(35)33-20-10-11-22-19(14-20)15-23(39-22)29(37)38/h10-11,14-18,21,24-26H,1-9,12-13,32H2,(H,33,35)(H,37,38)/t17?,18?,21-,24-,25-/m0/s1
InChIKeySTOJNAZYGJYLQL-BQGREKOMSA-N
XLogP5.27
TPSA125.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid (CID 118101113) is 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid is N[C@H](C(F)F)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3oc(C(=O)O)cc3c2)CC1.
What is the InChIKey of 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid?
The InChIKey is STOJNAZYGJYLQL-BQGREKOMSA-N. The full InChI is InChI=1S/C29H37F2N3O5/c30-26(31)24(32)17-6-8-18(9-7-17)28(36)34-13-12-21(16-4-2-1-3-5-16)25(34)27(35)33-20-10-11-22-19(14-20)15-23(39-22)29(37)38/h10-11,14-18,21,24-26H,1-9,12-13,32H2,(H,33,35)(H,37,38)/t17?,18?,21-,24-,25-/m0/s1.
What are the key properties of 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid?
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid has a molecular weight of 545.63 g/mol, XLogP of 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2,2-difluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 118101113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).