5-[2-[(2S,3S)-1-[4-[(1R)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid

C30H39FN2O5 — CID 159449622

IUPAC5-[2-[(2S,3S)-1-[4-[(1R)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid
SMILESN[C@@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3oc(C(=O)O)cc3c2)CC1
InChIInChI=1S/C30H39FN2O5/c31-17-24(32)20-7-9-21(10-8-20)29(35)33-13-12-23(19-4-2-1-3-5-19)28(33)25(34)15-18-6-11-26-22(14-18)16-27(38-26)30(36)37/h6,11,14,16,19-21,23-24,28H,1-5,7-10,12-13,15,17,32H2,(H,36,37)/t20?,21?,23-,24-,28-/m0/s1
InChIKeyPBQRSBLRGADXAV-VNJNCQKMSA-N
MW526.65 g/mol
LogP5.14
Rot. Bonds8

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

5-[2-[(2S,3S)-1-[4-[(1R)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid (PubChem CID 159449622) has the molecular formula C30H39FN2O5 and a molecular weight of 526.65 g/mol. Its IUPAC name is 5-[2-[(2S,3S)-1-[4-[(1R)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(2S,3S)-1-[4-[(1R)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid
PubChem CID159449622
Molecular FormulaC30H39FN2O5
Molecular Weight526.65 g/mol
Exact Mass526.28
IUPAC Name5-[2-[(2S,3S)-1-[4-[(1R)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid
SMILESN[C@@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3oc(C(=O)O)cc3c2)CC1
InChIInChI=1S/C30H39FN2O5/c31-17-24(32)20-7-9-21(10-8-20)29(35)33-13-12-23(19-4-2-1-3-5-19)28(33)25(34)15-18-6-11-26-22(14-18)16-27(38-26)30(36)37/h6,11,14,16,19-21,23-24,28H,1-5,7-10,12-13,15,17,32H2,(H,36,37)/t20?,21?,23-,24-,28-/m0/s1
InChIKeyPBQRSBLRGADXAV-VNJNCQKMSA-N
XLogP5.14
TPSA113.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.65
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-[(2S,3S)-1-[4-[(1R)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S,3S)-1-[4-[(1R)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[2-[(2S,3S)-1-[4-[(1R)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid (CID 159449622) is 5-[2-[(2S,3S)-1-[4-[(1R)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[2-[(2S,3S)-1-[4-[(1R)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[2-[(2S,3S)-1-[4-[(1R)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid is N[C@@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3oc(C(=O)O)cc3c2)CC1.
What is the InChIKey of 5-[2-[(2S,3S)-1-[4-[(1R)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is PBQRSBLRGADXAV-VNJNCQKMSA-N. The full InChI is InChI=1S/C30H39FN2O5/c31-17-24(32)20-7-9-21(10-8-20)29(35)33-13-12-23(19-4-2-1-3-5-19)28(33)25(34)15-18-6-11-26-22(14-18)16-27(38-26)30(36)37/h6,11,14,16,19-21,23-24,28H,1-5,7-10,12-13,15,17,32H2,(H,36,37)/t20?,21?,23-,24-,28-/m0/s1.
What are the key properties of 5-[2-[(2S,3S)-1-[4-[(1R)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid?
5-[2-[(2S,3S)-1-[4-[(1R)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 526.65 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2S,3S)-1-[4-[(1R)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 159449622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).