4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid

C41H45Cl2N3O5S — CID 89432637

IUPAC4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cc(Cl)c(CC(=O)C2C[C@@H](N3CCN(Cc4ccccc4)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12
InChIInChI=1S/C41H45Cl2N3O5S/c42-35-22-37(44-40(48)34-25-52-39-9-5-4-8-32(34)39)36(43)19-28(35)20-38(47)33-21-30(18-29(33)24-51-31-12-10-27(11-13-31)41(49)50)46-16-14-45(15-17-46)23-26-6-2-1-3-7-26/h1-9,19,22,25,27,29-31,33H,10-18,20-21,23-24H2,(H,44,48)(H,49,50)/t27?,29-,30-,31?,33?/m0/s1
InChIKeyKQHIHXOAQSNHES-HMFXQAPKSA-N
MW762.80 g/mol
LogP8.44
Rot. Bonds12

About 4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid

4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 89432637) has the molecular formula C41H45Cl2N3O5S and a molecular weight of 762.80 g/mol. Its IUPAC name is 4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID89432637
Molecular FormulaC41H45Cl2N3O5S
Molecular Weight762.80 g/mol
Exact Mass761.25
IUPAC Name4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1cc(Cl)c(CC(=O)C2C[C@@H](N3CCN(Cc4ccccc4)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12
InChIInChI=1S/C41H45Cl2N3O5S/c42-35-22-37(44-40(48)34-25-52-39-9-5-4-8-32(34)39)36(43)19-28(35)20-38(47)33-21-30(18-29(33)24-51-31-12-10-27(11-13-31)41(49)50)46-16-14-45(15-17-46)23-26-6-2-1-3-7-26/h1-9,19,22,25,27,29-31,33H,10-18,20-21,23-24H2,(H,44,48)(H,49,50)/t27?,29-,30-,31?,33?/m0/s1
InChIKeyKQHIHXOAQSNHES-HMFXQAPKSA-N
XLogP8.44
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.80
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid (CID 89432637) is 4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid is O=C(Nc1cc(Cl)c(CC(=O)C2C[C@@H](N3CCN(Cc4ccccc4)CC3)C[C@H]2COC2CCC(C(=O)O)CC2)cc1Cl)c1csc2ccccc12.
What is the InChIKey of 4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is KQHIHXOAQSNHES-HMFXQAPKSA-N. The full InChI is InChI=1S/C41H45Cl2N3O5S/c42-35-22-37(44-40(48)34-25-52-39-9-5-4-8-32(34)39)36(43)19-28(35)20-38(47)33-21-30(18-29(33)24-51-31-12-10-27(11-13-31)41(49)50)46-16-14-45(15-17-46)23-26-6-2-1-3-7-26/h1-9,19,22,25,27,29-31,33H,10-18,20-21,23-24H2,(H,44,48)(H,49,50)/t27?,29-,30-,31?,33?/m0/s1.
What are the key properties of 4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 762.80 g/mol, XLogP of 8.44, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,4S)-2-[2-[4-(1-benzothiophene-3-carbonylamino)-2,5-dichlorophenyl]acetyl]-4-(4-benzylpiperazin-1-yl)cyclopentyl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 89432637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).