5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid

C29H40FN5O4 — CID 126493545

IUPAC5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILESN[C@H](CCF)C1CCC(C(=O)N2CC[C@@H](N3CCCCC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1
InChIInChI=1S/C29H40FN5O4/c30-12-10-22(31)18-4-6-19(7-5-18)28(37)35-15-11-25(34-13-2-1-3-14-34)26(35)27(36)32-21-8-9-23-20(16-21)17-24(33-23)29(38)39/h8-9,16-19,22,25-26,33H,1-7,10-15,31H2,(H,32,36)(H,38,39)/t18?,19?,22-,25-,26+/m1/s1
InChIKeyIXXGPPJNMVGGPK-FGVBFISOSA-N
MW541.67 g/mol
LogP3.75
Rot. Bonds8

About 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid

5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 126493545) has the molecular formula C29H40FN5O4 and a molecular weight of 541.67 g/mol. Its IUPAC name is 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
PubChem CID126493545
Molecular FormulaC29H40FN5O4
Molecular Weight541.67 g/mol
Exact Mass541.31
IUPAC Name5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILESN[C@H](CCF)C1CCC(C(=O)N2CC[C@@H](N3CCCCC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1
InChIInChI=1S/C29H40FN5O4/c30-12-10-22(31)18-4-6-19(7-5-18)28(37)35-15-11-25(34-13-2-1-3-14-34)26(35)27(36)32-21-8-9-23-20(16-21)17-24(33-23)29(38)39/h8-9,16-19,22,25-26,33H,1-7,10-15,31H2,(H,32,36)(H,38,39)/t18?,19?,22-,25-,26+/m1/s1
InChIKeyIXXGPPJNMVGGPK-FGVBFISOSA-N
XLogP3.75
TPSA131.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (CID 126493545) is 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is N[C@H](CCF)C1CCC(C(=O)N2CC[C@@H](N3CCCCC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1.
What is the InChIKey of 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The InChIKey is IXXGPPJNMVGGPK-FGVBFISOSA-N. The full InChI is InChI=1S/C29H40FN5O4/c30-12-10-22(31)18-4-6-19(7-5-18)28(37)35-15-11-25(34-13-2-1-3-14-34)26(35)27(36)32-21-8-9-23-20(16-21)17-24(33-23)29(38)39/h8-9,16-19,22,25-26,33H,1-7,10-15,31H2,(H,32,36)(H,38,39)/t18?,19?,22-,25-,26+/m1/s1.
What are the key properties of 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 541.67 g/mol, XLogP of 3.75, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3R)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 126493545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).