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

C30H41FN4O4 — CID 118100942

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)cc12
InChIInChI=1S/C30H41FN4O4/c1-17-23-15-21(11-12-25(23)34-26(17)30(38)39)33-28(36)27-22(18-5-3-2-4-6-18)13-14-35(27)29(37)20-9-7-19(8-10-20)24(32)16-31/h11-12,15,18-20,22,24,27,34H,2-10,13-14,16,32H2,1H3,(H,33,36)(H,38,39)/t19?,20?,22-,24+,27-/m0/s1
InChIKeyZKTAZQBCGQAIIH-UKMKRJIMSA-N
MW540.68 g/mol
LogP5.01
Rot. Bonds7

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

5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid (PubChem CID 118100942) has the molecular formula C30H41FN4O4 and a molecular weight of 540.68 g/mol. Its IUPAC name is 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
PubChem CID118100942
Molecular FormulaC30H41FN4O4
Molecular Weight540.68 g/mol
Exact Mass540.31
IUPAC Name5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)cc12
InChIInChI=1S/C30H41FN4O4/c1-17-23-15-21(11-12-25(23)34-26(17)30(38)39)33-28(36)27-22(18-5-3-2-4-6-18)13-14-35(27)29(37)20-9-7-19(8-10-20)24(32)16-31/h11-12,15,18-20,22,24,27,34H,2-10,13-14,16,32H2,1H3,(H,33,36)(H,38,39)/t19?,20?,22-,24+,27-/m0/s1
InChIKeyZKTAZQBCGQAIIH-UKMKRJIMSA-N
XLogP5.01
TPSA128.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.68
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-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-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid (CID 118100942) is 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid is Cc1c(C(=O)O)[nH]c2ccc(NC(=O)[C@@H]3[C@H](C4CCCCC4)CCN3C(=O)C3CCC([C@H](N)CF)CC3)cc12.
What is the InChIKey of 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid?
The InChIKey is ZKTAZQBCGQAIIH-UKMKRJIMSA-N. The full InChI is InChI=1S/C30H41FN4O4/c1-17-23-15-21(11-12-25(23)34-26(17)30(38)39)33-28(36)27-22(18-5-3-2-4-6-18)13-14-35(27)29(37)20-9-7-19(8-10-20)24(32)16-31/h11-12,15,18-20,22,24,27,34H,2-10,13-14,16,32H2,1H3,(H,33,36)(H,38,39)/t19?,20?,22-,24+,27-/m0/s1.
What are the key properties of 5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid?
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid has a molecular weight of 540.68 g/mol, XLogP of 5.01, 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-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118100942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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