5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indole-2-carboxylic acid

C29H38F2N4O4 — CID 118266774

IUPAC5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indole-2-carboxylic acid
SMILESNC(CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)c(F)c3c2)CC1
InChIInChI=1S/C29H38F2N4O4/c30-15-22(32)17-6-8-18(9-7-17)28(37)35-13-12-20(16-4-2-1-3-5-16)26(35)27(36)33-19-10-11-23-21(14-19)24(31)25(34-23)29(38)39/h10-11,14,16-18,20,22,26,34H,1-9,12-13,15,32H2,(H,33,36)(H,38,39)/t17?,18?,20-,22?,26-/m0/s1
InChIKeyWHHZQBKYMCBTKA-DQYWRULYSA-N
MW544.64 g/mol
LogP4.84
Rot. Bonds7

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

5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indole-2-carboxylic acid (PubChem CID 118266774) has the molecular formula C29H38F2N4O4 and a molecular weight of 544.64 g/mol. Its IUPAC name is 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indole-2-carboxylic acid
PubChem CID118266774
Molecular FormulaC29H38F2N4O4
Molecular Weight544.64 g/mol
Exact Mass544.29
IUPAC Name5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indole-2-carboxylic acid
SMILESNC(CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)c(F)c3c2)CC1
InChIInChI=1S/C29H38F2N4O4/c30-15-22(32)17-6-8-18(9-7-17)28(37)35-13-12-20(16-4-2-1-3-5-16)26(35)27(36)33-19-10-11-23-21(14-19)24(31)25(34-23)29(38)39/h10-11,14,16-18,20,22,26,34H,1-9,12-13,15,32H2,(H,33,36)(H,38,39)/t17?,18?,20-,22?,26-/m0/s1
InChIKeyWHHZQBKYMCBTKA-DQYWRULYSA-N
XLogP4.84
TPSA128.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.64
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indole-2-carboxylic acid (CID 118266774) is 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indole-2-carboxylic acid is NC(CF)C1CCC(C(=O)N2CC[C@@H](C3CCCCC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)c(F)c3c2)CC1.
What is the InChIKey of 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indole-2-carboxylic acid?
The InChIKey is WHHZQBKYMCBTKA-DQYWRULYSA-N. The full InChI is InChI=1S/C29H38F2N4O4/c30-15-22(32)17-6-8-18(9-7-17)28(37)35-13-12-20(16-4-2-1-3-5-16)26(35)27(36)33-19-10-11-23-21(14-19)24(31)25(34-23)29(38)39/h10-11,14,16-18,20,22,26,34H,1-9,12-13,15,32H2,(H,33,36)(H,38,39)/t17?,18?,20-,22?,26-/m0/s1.
What are the key properties of 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indole-2-carboxylic acid?
5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indole-2-carboxylic acid has a molecular weight of 544.64 g/mol, XLogP of 4.84, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluoro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118266774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).