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

C29H32F2N4O4 — CID 118100889

IUPAC5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILESN[C@H](CF)C1CCC(C(=O)N2CC[C@H](c3ccc(F)cc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1
InChIInChI=1S/C29H32F2N4O4/c30-15-23(32)17-1-3-18(4-2-17)28(37)35-12-11-22(16-5-7-20(31)8-6-16)26(35)27(36)33-21-9-10-24-19(13-21)14-25(34-24)29(38)39/h5-10,13-14,17-18,22-23,26,34H,1-4,11-12,15,32H2,(H,33,36)(H,38,39)/t17?,18?,22-,23-,26+/m1/s1
InChIKeyKYDOFEKWQYQKDT-OWTIFGMUSA-N
MW538.60 g/mol
LogP4.43
Rot. Bonds7

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

5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 118100889) has the molecular formula C29H32F2N4O4 and a molecular weight of 538.60 g/mol. Its IUPAC name is 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
PubChem CID118100889
Molecular FormulaC29H32F2N4O4
Molecular Weight538.60 g/mol
Exact Mass538.24
IUPAC Name5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
SMILESN[C@H](CF)C1CCC(C(=O)N2CC[C@H](c3ccc(F)cc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1
InChIInChI=1S/C29H32F2N4O4/c30-15-23(32)17-1-3-18(4-2-17)28(37)35-12-11-22(16-5-7-20(31)8-6-16)26(35)27(36)33-21-9-10-24-19(13-21)14-25(34-24)29(38)39/h5-10,13-14,17-18,22-23,26,34H,1-4,11-12,15,32H2,(H,33,36)(H,38,39)/t17?,18?,22-,23-,26+/m1/s1
InChIKeyKYDOFEKWQYQKDT-OWTIFGMUSA-N
XLogP4.43
TPSA128.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)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-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid (CID 118100889) is 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is N[C@H](CF)C1CCC(C(=O)N2CC[C@H](c3ccc(F)cc3)[C@H]2C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)CC1.
What is the InChIKey of 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
The InChIKey is KYDOFEKWQYQKDT-OWTIFGMUSA-N. The full InChI is InChI=1S/C29H32F2N4O4/c30-15-23(32)17-1-3-18(4-2-17)28(37)35-12-11-22(16-5-7-20(31)8-6-16)26(35)27(36)33-21-9-10-24-19(13-21)14-25(34-24)29(38)39/h5-10,13-14,17-18,22-23,26,34H,1-4,11-12,15,32H2,(H,33,36)(H,38,39)/t17?,18?,22-,23-,26+/m1/s1.
What are the key properties of 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid?
5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 538.60 g/mol, XLogP of 4.43, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3R)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-(4-fluorophenyl)pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118100889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).