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

C29H38FN3O5 — CID 138805922

IUPAC5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid
SMILESNC(CF)C1CCC(C(=O)N2CC[C@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3oc(C(=O)O)cc3c2)CC1
InChIInChI=1S/C29H38FN3O5/c30-16-23(31)18-6-8-19(9-7-18)28(35)33-13-12-22(17-4-2-1-3-5-17)26(33)27(34)32-21-10-11-24-20(14-21)15-25(38-24)29(36)37/h10-11,14-15,17-19,22-23,26H,1-9,12-13,16,31H2,(H,32,34)(H,36,37)/t18?,19?,22-,23?,26+/m1/s1
InChIKeyKILCOSZSKDUQMQ-DJBGNQIRSA-N
MW527.64 g/mol
LogP4.97
Rot. Bonds7

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

5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid (PubChem CID 138805922) has the molecular formula C29H38FN3O5 and a molecular weight of 527.64 g/mol. Its IUPAC name is 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid
PubChem CID138805922
Molecular FormulaC29H38FN3O5
Molecular Weight527.64 g/mol
Exact Mass527.28
IUPAC Name5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid
SMILESNC(CF)C1CCC(C(=O)N2CC[C@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3oc(C(=O)O)cc3c2)CC1
InChIInChI=1S/C29H38FN3O5/c30-16-23(31)18-6-8-19(9-7-18)28(35)33-13-12-22(17-4-2-1-3-5-17)26(33)27(34)32-21-10-11-24-20(14-21)15-25(38-24)29(36)37/h10-11,14-15,17-19,22-23,26H,1-9,12-13,16,31H2,(H,32,34)(H,36,37)/t18?,19?,22-,23?,26+/m1/s1
InChIKeyKILCOSZSKDUQMQ-DJBGNQIRSA-N
XLogP4.97
TPSA125.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid (CID 138805922) is 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid is NC(CF)C1CCC(C(=O)N2CC[C@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3oc(C(=O)O)cc3c2)CC1.
What is the InChIKey of 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid?
The InChIKey is KILCOSZSKDUQMQ-DJBGNQIRSA-N. The full InChI is InChI=1S/C29H38FN3O5/c30-16-23(31)18-6-8-19(9-7-18)28(35)33-13-12-22(17-4-2-1-3-5-17)26(33)27(34)32-21-10-11-24-20(14-21)15-25(38-24)29(36)37/h10-11,14-15,17-19,22-23,26H,1-9,12-13,16,31H2,(H,32,34)(H,36,37)/t18?,19?,22-,23?,26+/m1/s1.
What are the key properties of 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid?
5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid has a molecular weight of 527.64 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 138805922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).