2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid

C44H48ClN5O5S2 — CID 131976184

IUPAC2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid
SMILESCc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N[C@H](CCN(C)CC(=O)O)CSc1ccccc1
InChIInChI=1S/C44H48ClN5O5S2/c1-32-28-40(20-21-42(32)46-37(22-23-48(2)30-43(51)52)31-56-39-9-4-3-5-10-39)57(54,55)47-44(53)34-14-18-38(19-15-34)50-26-24-49(25-27-50)29-35-8-6-7-11-41(35)33-12-16-36(45)17-13-33/h3-21,28,37,46H,22-27,29-31H2,1-2H3,(H,47,53)(H,51,52)/t37-/m1/s1
InChIKeyCZKMPHUIGWISCX-DIPNUNPCSA-N
MW826.49 g/mol
LogP7.74
Rot. Bonds17

About 2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid

2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid (PubChem CID 131976184) has the molecular formula C44H48ClN5O5S2 and a molecular weight of 826.49 g/mol. Its IUPAC name is 2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid
PubChem CID131976184
Molecular FormulaC44H48ClN5O5S2
Molecular Weight826.49 g/mol
Exact Mass825.28
IUPAC Name2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid
SMILESCc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N[C@H](CCN(C)CC(=O)O)CSc1ccccc1
InChIInChI=1S/C44H48ClN5O5S2/c1-32-28-40(20-21-42(32)46-37(22-23-48(2)30-43(51)52)31-56-39-9-4-3-5-10-39)57(54,55)47-44(53)34-14-18-38(19-15-34)50-26-24-49(25-27-50)29-35-8-6-7-11-41(35)33-12-16-36(45)17-13-33/h3-21,28,37,46H,22-27,29-31H2,1-2H3,(H,47,53)(H,51,52)/t37-/m1/s1
InChIKeyCZKMPHUIGWISCX-DIPNUNPCSA-N
XLogP7.74
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.49
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-methyl-4-[[(2R)-4-[methyl(pyridin-4-yl)amino]-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonylbenzamide
CID 131975599
N-[4-[[(2R)-6-amino-1-phenylsulfanylhexan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131976237
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[[2-(hydroxyamino)-2-oxoethyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 25224676
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[3-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-4-ethylphenyl]sulfonylbenzamide
CID 131976435
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-[2-hydroxyethyl(methyl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 67069329
5-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]benzenesulfonyl fluoride
CID 131976395
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 46228957
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[methyl(propan-2-yl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 77220669
N-[4-[[(2R)-4-(1,3-benzodioxol-5-ylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131975512
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-methyl-5-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 131976429
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(1,1-dioxo-1,4-thiazinan-4-yl)-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-3-methylphenyl]sulfonylbenzamide
CID 131975564
N-[3-[chloro(difluoro)methyl]sulfonyl-4-[[(2R)-4-(diethylamino)-1-phenylsulfanylbutan-2-yl]amino]phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 87325893

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid?
The IUPAC name of 2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid (CID 131976184) is 2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid is Cc1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)ccc1N[C@H](CCN(C)CC(=O)O)CSc1ccccc1.
What is the InChIKey of 2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid?
The InChIKey is CZKMPHUIGWISCX-DIPNUNPCSA-N. The full InChI is InChI=1S/C44H48ClN5O5S2/c1-32-28-40(20-21-42(32)46-37(22-23-48(2)30-43(51)52)31-56-39-9-4-3-5-10-39)57(54,55)47-44(53)34-14-18-38(19-15-34)50-26-24-49(25-27-50)29-35-8-6-7-11-41(35)33-12-16-36(45)17-13-33/h3-21,28,37,46H,22-27,29-31H2,1-2H3,(H,47,53)(H,51,52)/t37-/m1/s1.
What are the key properties of 2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid?
2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid has a molecular weight of 826.49 g/mol, XLogP of 7.74, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-3-[4-[[4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoyl]sulfamoyl]-2-methylanilino]-4-phenylsulfanylbutyl]-methylamino]acetic acid is sourced from PubChem (CID 131976184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).