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

C30H40FN3O4 — CID 158157552

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

5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid (PubChem CID 158157552) has the molecular formula C30H40FN3O4 and a molecular weight of 525.67 g/mol. Its IUPAC name is 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
• PubChem CID: 158157552
• Molecular Formula: C30H40FN3O4
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.30
• IUPAC Name: 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
• SMILES: N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3[nH]c(C(=O)O)cc3c2)CC1
• InChI: InChI=1S/C30H40FN3O4/c31-17-24(32)20-7-9-21(10-8-20)29(36)34-13-12-23(19-4-2-1-3-5-19)28(34)27(35)15-18-6-11-25-22(14-18)16-26(33-25)30(37)38/h6,11,14,16,19-21,23-24,28,33H,1-5,7-10,12-13,15,17,32H2,(H,37,38)/t20?,21?,23-,24+,28-/m0/s1
• InChIKey: GWIFMFZHKGMLKM-IYUPQZFFSA-N
• XLogP: 4.88
• TPSA: 116.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?

The IUPAC name of 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid (CID 158157552) is 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid.

What is the SMILES notation for 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?

The canonical SMILES for 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid is N[C@H](CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Cc2ccc3[nH]c(C(=O)O)cc3c2)CC1.

What is the InChIKey of 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?

The InChIKey is GWIFMFZHKGMLKM-IYUPQZFFSA-N. The full InChI is InChI=1S/C30H40FN3O4/c31-17-24(32)20-7-9-21(10-8-20)29(36)34-13-12-23(19-4-2-1-3-5-19)28(34)27(35)15-18-6-11-25-22(14-18)16-26(33-25)30(37)38/h6,11,14,16,19-21,23-24,28,33H,1-5,7-10,12-13,15,17,32H2,(H,37,38)/t20?,21?,23-,24+,28-/m0/s1.

What are the key properties of 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid?

5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid has a molecular weight of 525.67 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 158157552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).