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

C30H41FN4O5 — CID 118101065

IUPAC5-[[(2R,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILESCOC1CCC([C@H]2CCN(C(=O)C3CCC([C@H](N)CF)CC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1
InChIInChI=1S/C30H41FN4O5/c1-40-22-9-6-17(7-10-22)23-12-13-35(29(37)19-4-2-18(3-5-19)24(32)16-31)27(23)28(36)33-21-8-11-25-20(14-21)15-26(34-25)30(38)39/h8,11,14-15,17-19,22-24,27,34H,2-7,9-10,12-13,16,32H2,1H3,(H,33,36)(H,38,39)/t17?,18?,19?,22?,23-,24-,27-/m1/s1
InChIKeyFUSIFCOQUIUHNY-CXXAHQILSA-N
MW556.68 g/mol
LogP4.33
Rot. Bonds8

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

5-[[(2R,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 118101065) has the molecular formula C30H41FN4O5 and a molecular weight of 556.68 g/mol. Its IUPAC name is 5-[[(2R,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2R,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
PubChem CID118101065
Molecular FormulaC30H41FN4O5
Molecular Weight556.68 g/mol
Exact Mass556.31
IUPAC Name5-[[(2R,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILESCOC1CCC([C@H]2CCN(C(=O)C3CCC([C@H](N)CF)CC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1
InChIInChI=1S/C30H41FN4O5/c1-40-22-9-6-17(7-10-22)23-12-13-35(29(37)19-4-2-18(3-5-19)24(32)16-31)27(23)28(36)33-21-8-11-25-20(14-21)15-26(34-25)30(38)39/h8,11,14-15,17-19,22-24,27,34H,2-7,9-10,12-13,16,32H2,1H3,(H,33,36)(H,38,39)/t17?,18?,19?,22?,23-,24-,27-/m1/s1
InChIKeyFUSIFCOQUIUHNY-CXXAHQILSA-N
XLogP4.33
TPSA137.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.68
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[(2R,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (CID 118101065) is 5-[[(2R,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[(2R,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[(2R,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is COC1CCC([C@H]2CCN(C(=O)C3CCC([C@H](N)CF)CC3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1.
What is the InChIKey of 5-[[(2R,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The InChIKey is FUSIFCOQUIUHNY-CXXAHQILSA-N. The full InChI is InChI=1S/C30H41FN4O5/c1-40-22-9-6-17(7-10-22)23-12-13-35(29(37)19-4-2-18(3-5-19)24(32)16-31)27(23)28(36)33-21-8-11-25-20(14-21)15-26(34-25)30(38)39/h8,11,14-15,17-19,22-24,27,34H,2-7,9-10,12-13,16,32H2,1H3,(H,33,36)(H,38,39)/t17?,18?,19?,22?,23-,24-,27-/m1/s1.
What are the key properties of 5-[[(2R,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
5-[[(2R,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 556.68 g/mol, XLogP of 4.33, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-methoxycyclohexyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118101065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).