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

C35H42Cl2N4O6 — CID 24748376

About 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

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 (PubChem CID 24748376) has the molecular formula C35H42Cl2N4O6 and a molecular weight of 685.65 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 24748376
• Molecular Formula: C35H42Cl2N4O6
• Molecular Weight: 685.65 g/mol
• Exact Mass: 684.25
• IUPAC Name: 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
• SMILES: C[C@@H]1CN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4c[nH]c5ccccc45)cc3Cl)C2)C[C@H](C)O1
• InChI: InChI=1S/C35H42Cl2N4O6/c1-20-16-40(17-21(2)47-20)24-13-25(19-46-26-9-7-22(8-10-26)35(44)45)41(18-24)33(42)12-23-11-30(37)32(14-29(23)36)39-34(43)28-15-38-31-6-4-3-5-27(28)31/h3-6,11,14-15,20-22,24-26,38H,7-10,12-13,16-19H2,1-2H3,(H,39,43)(H,44,45)/t20-,21+,22?,24-,25-,26?/m0/s1
• InChIKey: XWQPSKUILURIQQ-UDOWCGICSA-N
• XLogP: 6.01
• TPSA: 124.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.65
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@@H]1CN([C@H]2C[C@@H](COC3CCC(C(=O)O)CC3)N(C(=O)Cc3cc(Cl)c(NC(=O)c4c[nH]c5ccccc45)cc3Cl)C2)C[C@H](C)O1.

What is the InChIKey of 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?

The InChIKey is XWQPSKUILURIQQ-UDOWCGICSA-N. The full InChI is InChI=1S/C35H42Cl2N4O6/c1-20-16-40(17-21(2)47-20)24-13-25(19-46-26-9-7-22(8-10-26)35(44)45)41(18-24)33(42)12-23-11-30(37)32(14-29(23)36)39-34(43)28-15-38-31-6-4-3-5-27(28)31/h3-6,11,14-15,20-22,24-26,38H,7-10,12-13,16-19H2,1-2H3,(H,39,43)(H,44,45)/t20-,21+,22?,24-,25-,26?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 685.65 g/mol, XLogP of 6.01, 9 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-(1H-indole-3-carbonylamino)phenyl]acetyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24748376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).