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

C30H40FN3O6 — CID 72948260

IUPAC5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid
SMILESCOC1CCC([C@@H]2CCN(C(=O)C3CCC([C@H](N)CF)CC3)[C@@H]2C(=O)Nc2ccc3oc(C(=O)O)cc3c2)CC1
InChIInChI=1S/C30H40FN3O6/c1-39-22-9-6-17(7-10-22)23-12-13-34(29(36)19-4-2-18(3-5-19)24(32)16-31)27(23)28(35)33-21-8-11-25-20(14-21)15-26(40-25)30(37)38/h8,11,14-15,17-19,22-24,27H,2-7,9-10,12-13,16,32H2,1H3,(H,33,35)(H,37,38)/t17?,18?,19?,22?,23-,24+,27-/m0/s1
InChIKeyDMEJGZVLOLUIOF-NOPSOJNQSA-N
MW557.66 g/mol
LogP4.59
Rot. Bonds8

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

5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid (PubChem CID 72948260) has the molecular formula C30H40FN3O6 and a molecular weight of 557.66 g/mol. Its IUPAC name is 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid
PubChem CID72948260
Molecular FormulaC30H40FN3O6
Molecular Weight557.66 g/mol
Exact Mass557.29
IUPAC Name5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid
SMILESCOC1CCC([C@@H]2CCN(C(=O)C3CCC([C@H](N)CF)CC3)[C@@H]2C(=O)Nc2ccc3oc(C(=O)O)cc3c2)CC1
InChIInChI=1S/C30H40FN3O6/c1-39-22-9-6-17(7-10-22)23-12-13-34(29(36)19-4-2-18(3-5-19)24(32)16-31)27(23)28(35)33-21-8-11-25-20(14-21)15-26(40-25)30(37)38/h8,11,14-15,17-19,22-24,27H,2-7,9-10,12-13,16,32H2,1H3,(H,33,35)(H,37,38)/t17?,18?,19?,22?,23-,24+,27-/m0/s1
InChIKeyDMEJGZVLOLUIOF-NOPSOJNQSA-N
XLogP4.59
TPSA135.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.66
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-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-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid (CID 72948260) is 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid is COC1CCC([C@@H]2CCN(C(=O)C3CCC([C@H](N)CF)CC3)[C@@H]2C(=O)Nc2ccc3oc(C(=O)O)cc3c2)CC1.
What is the InChIKey of 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid?
The InChIKey is DMEJGZVLOLUIOF-NOPSOJNQSA-N. The full InChI is InChI=1S/C30H40FN3O6/c1-39-22-9-6-17(7-10-22)23-12-13-34(29(36)19-4-2-18(3-5-19)24(32)16-31)27(23)28(35)33-21-8-11-25-20(14-21)15-26(40-25)30(37)38/h8,11,14-15,17-19,22-24,27H,2-7,9-10,12-13,16,32H2,1H3,(H,33,35)(H,37,38)/t17?,18?,19?,22?,23-,24+,27-/m0/s1.
What are the key properties of 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid?
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid has a molecular weight of 557.66 g/mol, XLogP of 4.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 72948260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).