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

C30H33Cl2N3O6 — CID 44605801

IUPAC4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](O)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21
InChIInChI=1S/C30H33Cl2N3O6/c1-34-15-23(22-4-2-3-5-27(22)34)29(38)33-26-13-24(31)18(10-25(26)32)11-28(37)35-14-20(36)12-19(35)16-41-21-8-6-17(7-9-21)30(39)40/h2-5,10,13,15,17,19-21,36H,6-9,11-12,14,16H2,1H3,(H,33,38)(H,39,40)/t17?,19-,20-,21?/m0/s1
InChIKeyQWLIDAAMKGNHJJ-WWFYLNGCSA-N
MW602.52 g/mol
LogP4.90
Rot. Bonds8

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

4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 44605801) has the molecular formula C30H33Cl2N3O6 and a molecular weight of 602.52 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-hydroxypyrrolidin-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-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID44605801
Molecular FormulaC30H33Cl2N3O6
Molecular Weight602.52 g/mol
Exact Mass601.17
IUPAC Name4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESCn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](O)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21
InChIInChI=1S/C30H33Cl2N3O6/c1-34-15-23(22-4-2-3-5-27(22)34)29(38)33-26-13-24(31)18(10-25(26)32)11-28(37)35-14-20(36)12-19(35)16-41-21-8-6-17(7-9-21)30(39)40/h2-5,10,13,15,17,19-21,36H,6-9,11-12,14,16H2,1H3,(H,33,38)(H,39,40)/t17?,19-,20-,21?/m0/s1
InChIKeyQWLIDAAMKGNHJJ-WWFYLNGCSA-N
XLogP4.90
TPSA121.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.52
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-hydroxypyrrolidin-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-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 44605801) is 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-hydroxypyrrolidin-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-hydroxypyrrolidin-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-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is Cn1cc(C(=O)Nc2cc(Cl)c(CC(=O)N3C[C@@H](O)C[C@H]3COC3CCC(C(=O)O)CC3)cc2Cl)c2ccccc21.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is QWLIDAAMKGNHJJ-WWFYLNGCSA-N. The full InChI is InChI=1S/C30H33Cl2N3O6/c1-34-15-23(22-4-2-3-5-27(22)34)29(38)33-26-13-24(31)18(10-25(26)32)11-28(37)35-14-20(36)12-19(35)16-41-21-8-6-17(7-9-21)30(39)40/h2-5,10,13,15,17,19-21,36H,6-9,11-12,14,16H2,1H3,(H,33,38)(H,39,40)/t17?,19-,20-,21?/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-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-1-[2-[2,5-dichloro-4-[(1-methylindole-3-carbonyl)amino]phenyl]acetyl]-4-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 602.52 g/mol, XLogP of 4.90, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-hydroxypyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 44605801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).