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

C29H38ClFN4O4 — CID 118266770

IUPAC5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-chloro-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(Cl)c3c2)CC1
InChIInChI=1S/C29H38ClFN4O4/c30-24-21-14-19(10-11-23(21)34-25(24)29(38)39)33-27(36)26-20(16-4-2-1-3-5-16)12-13-35(26)28(37)18-8-6-17(7-9-18)22(32)15-31/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
InChIKeyPAGIFZFMACVJOK-DQYWRULYSA-N
MW561.10 g/mol
LogP5.36
Rot. Bonds7

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

5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-chloro-1H-indole-2-carboxylic acid (PubChem CID 118266770) has the molecular formula C29H38ClFN4O4 and a molecular weight of 561.10 g/mol. Its IUPAC name is 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-chloro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-chloro-1H-indole-2-carboxylic acid
PubChem CID118266770
Molecular FormulaC29H38ClFN4O4
Molecular Weight561.10 g/mol
Exact Mass560.26
IUPAC Name5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-chloro-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(Cl)c3c2)CC1
InChIInChI=1S/C29H38ClFN4O4/c30-24-21-14-19(10-11-23(21)34-25(24)29(38)39)33-27(36)26-20(16-4-2-1-3-5-16)12-13-35(26)28(37)18-8-6-17(7-9-18)22(32)15-31/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
InChIKeyPAGIFZFMACVJOK-DQYWRULYSA-N
XLogP5.36
TPSA128.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.10
LogP ≤ 55.36
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-chloro-1H-indole-2-carboxylic acid with MolForge

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Related Compounds

5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-methyl-1H-indole-2-carboxylic acid
CID 118100851
5-[[(2S,3S)-1-[4-[(1R)-1-amino-3-fluoropropyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 130409673
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylic acid
CID 118101118
5-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-N-morpholin-4-ylsulfonyl-1H-indole-2-carboxamide
CID 118100876
methyl 6-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate
CID 118101058
(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-[2-(2,2-difluoroethylcarbamoyl)-1-benzofuran-5-yl]pyrrolidine-2-carboxamide
CID 118100867
(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide;hydrochloride
CID 91824794
5-[[(2S,3R)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-piperidin-1-ylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylic acid
CID 163695391
5-[2-[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidin-2-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 158157552
4-[[(2S,3S)-1-[4-(1-aminoethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
CID 118100843
tert-butyl N-[(1S)-1-[4-[(2S,3S)-3-cyclohexyl-2-[[3-methyl-2-(piperidin-1-ylsulfonylcarbamoyl)-1H-indol-5-yl]carbamoyl]pyrrolidine-1-carbonyl]cyclohexyl]-2-fluoroethyl]carbamate
CID 118100916
2-morpholin-4-ylethyl 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118266788

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-chloro-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-chloro-1H-indole-2-carboxylic acid (CID 118266770) is 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-chloro-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-chloro-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-chloro-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(Cl)c3c2)CC1.
What is the InChIKey of 5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-chloro-1H-indole-2-carboxylic acid?
The InChIKey is PAGIFZFMACVJOK-DQYWRULYSA-N. The full InChI is InChI=1S/C29H38ClFN4O4/c30-24-21-14-19(10-11-23(21)34-25(24)29(38)39)33-27(36)26-20(16-4-2-1-3-5-16)12-13-35(26)28(37)18-8-6-17(7-9-18)22(32)15-31/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-chloro-1H-indole-2-carboxylic acid?
5-[[(2S,3S)-1-[4-(1-amino-2-fluoroethyl)cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-chloro-1H-indole-2-carboxylic acid has a molecular weight of 561.10 g/mol, XLogP of 5.36, 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-chloro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118266770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).