4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C36H44Cl2N4O7 — CID 24748096

IUPAC4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCO[C@H]1CN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4cn(C)c5ccccc45)cc3Cl)C2)C[C@H]1OC
InChIInChI=1S/C36H44Cl2N4O7/c1-40-17-27(26-6-4-5-7-31(26)40)35(44)39-30-15-28(37)22(12-29(30)38)13-34(43)42-16-23(41-18-32(47-2)33(19-41)48-3)14-24(42)20-49-25-10-8-21(9-11-25)36(45)46/h4-7,12,15,17,21,23-25,32-33H,8-11,13-14,16,18-20H2,1-3H3,(H,39,44)(H,45,46)/t21?,23-,24-,25?,32-,33+/m0/s1
InChIKeyFDPYLSNLZGIOJF-WJOUTPFMSA-N
MW715.68 g/mol
LogP5.26
Rot. Bonds11

About 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 24748096) has the molecular formula C36H44Cl2N4O7 and a molecular weight of 715.68 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID24748096
Molecular FormulaC36H44Cl2N4O7
Molecular Weight715.68 g/mol
Exact Mass714.26
IUPAC Name4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCO[C@H]1CN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4cn(C)c5ccccc45)cc3Cl)C2)C[C@H]1OC
InChIInChI=1S/C36H44Cl2N4O7/c1-40-17-27(26-6-4-5-7-31(26)40)35(44)39-30-15-28(37)22(12-29(30)38)13-34(43)42-16-23(41-18-32(47-2)33(19-41)48-3)14-24(42)20-49-25-10-8-21(9-11-25)36(45)46/h4-7,12,15,17,21,23-25,32-33H,8-11,13-14,16,18-20H2,1-3H3,(H,39,44)(H,45,46)/t21?,23-,24-,25?,32-,33+/m0/s1
InChIKeyFDPYLSNLZGIOJF-WJOUTPFMSA-N
XLogP5.26
TPSA122.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.68
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2-difluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 24748676
4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 44605800
methyl 4-[[(2S,4R)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
CID 58778811
4-[[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-5-(methoxymethyl)pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 58779088
N-[4-[2-[(2S,4S)-4-[(3R,4S)-3,4-dimethoxypyrrolidin-1-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluoro-2-methylphenyl]-1-methylindole-3-carboxamide
CID 88584175
4-[[(2S)-1-[2-[5-chloro-2-fluoro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 44605799
4-[[(2S,4S)-1-[2-[2,5-dichloro-4-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 24748376
N-[2-chloro-4-[2-[(2S,4S)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4-formylcyclohexyl)oxymethyl]pyrrolidin-1-yl]-2-oxoethyl]-5-fluorophenyl]-1-methylindole-3-carboxamide
CID 88584191
4-[[(2S)-1-[3-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]-2-oxopropoxy]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 66930510
4-[[(2S,4S)-1-[2-[4-(1-benzothiophene-3-carbonylamino)-3-chlorophenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid;4-[[(2S,4S)-1-[2-[3-methoxy-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
CID 159445002
methyl 4-[[(2S,4S)-1-[2-[3-chloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate
CID 58778777
ethyl 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(5-iodo-1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-methoxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylate;methane
CID 159101381

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 24748096) is 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is CO[C@H]1CN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4cn(C)c5ccccc45)cc3Cl)C2)C[C@H]1OC.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is FDPYLSNLZGIOJF-WJOUTPFMSA-N. The full InChI is InChI=1S/C36H44Cl2N4O7/c1-40-17-27(26-6-4-5-7-31(26)40)35(44)39-30-15-28(37)22(12-29(30)38)13-34(43)42-16-23(41-18-32(47-2)33(19-41)48-3)14-24(42)20-49-25-10-8-21(9-11-25)36(45)46/h4-7,12,15,17,21,23-25,32-33H,8-11,13-14,16,18-20H2,1-3H3,(H,39,44)(H,45,46)/t21?,23-,24-,25?,32-,33+/m0/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 715.68 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-[(3S,4R)-3,4-dimethoxypyrrolidin-1-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24748096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).