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

C30H40FN3O5 — CID 118101106

IUPAC5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)cc12
InChIInChI=1S/C30H40FN3O5/c1-17-23-15-21(11-12-25(23)39-27(17)30(37)38)33-28(35)26-22(18-5-3-2-4-6-18)13-14-34(26)29(36)20-9-7-19(8-10-20)24(32)16-31/h11-12,15,18-20,22,24,26H,2-10,13-14,16,32H2,1H3,(H,33,35)(H,37,38)/t19?,20?,22-,24+,26-/m0/s1
InChIKeyAFQGKYGWLAVNES-GGJDSTMRSA-N
MW541.66 g/mol
LogP5.28
Rot. Bonds7

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

5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 118101106) has the molecular formula C30H40FN3O5 and a molecular weight of 541.66 g/mol. Its IUPAC name is 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID118101106
Molecular FormulaC30H40FN3O5
Molecular Weight541.66 g/mol
Exact Mass541.30
IUPAC Name5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)cc12
InChIInChI=1S/C30H40FN3O5/c1-17-23-15-21(11-12-25(23)39-27(17)30(37)38)33-28(35)26-22(18-5-3-2-4-6-18)13-14-34(26)29(36)20-9-7-19(8-10-20)24(32)16-31/h11-12,15,18-20,22,24,26H,2-10,13-14,16,32H2,1H3,(H,33,35)(H,37,38)/t19?,20?,22-,24+,26-/m0/s1
InChIKeyAFQGKYGWLAVNES-GGJDSTMRSA-N
XLogP5.28
TPSA125.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.66
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-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-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1-benzofuran-2-carboxylic acid (CID 118101106) is 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)cc12.
What is the InChIKey of 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is AFQGKYGWLAVNES-GGJDSTMRSA-N. The full InChI is InChI=1S/C30H40FN3O5/c1-17-23-15-21(11-12-25(23)39-27(17)30(37)38)33-28(35)26-22(18-5-3-2-4-6-18)13-14-34(26)29(36)20-9-7-19(8-10-20)24(32)16-31/h11-12,15,18-20,22,24,26H,2-10,13-14,16,32H2,1H3,(H,33,35)(H,37,38)/t19?,20?,22-,24+,26-/m0/s1.
What are the key properties of 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1-benzofuran-2-carboxylic acid?
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 541.66 g/mol, XLogP of 5.28, 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-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 118101106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).