[[amino-[4-[[[2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]acetyl]-(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]methylidene]amino] acetate

C35H42Cl2N6O6S — CID 91509961

IUPAC[[amino-[4-[[[2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]acetyl]-(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]methylidene]amino] acetate
SMILESCC(=O)ON=C(N)c1ccc(CN(CCN2CCCC2)C(=O)CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)c(C)c2Cl)cc1
InChIInChI=1S/C35H42Cl2N6O6S/c1-25-30(36)14-15-31(34(25)37)50(47,48)43(19-16-27-8-4-3-5-9-27)24-32(45)39-22-33(46)42(21-20-41-17-6-7-18-41)23-28-10-12-29(13-11-28)35(38)40-49-26(2)44/h3-5,8-15H,6-7,16-24H2,1-2H3,(H2,38,40)(H,39,45)
InChIKeyJUWMTEPOXMCZDI-UHFFFAOYSA-N
MW745.73 g/mol
LogP3.96
Rot. Bonds16

About [[amino-[4-[[[2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]acetyl]-(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]methylidene]amino] acetate

[[amino-[4-[[[2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]acetyl]-(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]methylidene]amino] acetate (PubChem CID 91509961) has the molecular formula C35H42Cl2N6O6S and a molecular weight of 745.73 g/mol. Its IUPAC name is [[amino-[4-[[[2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]acetyl]-(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]methylidene]amino] acetate.

Molecular Properties

Compound Name[[amino-[4-[[[2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]acetyl]-(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]methylidene]amino] acetate
PubChem CID91509961
Molecular FormulaC35H42Cl2N6O6S
Molecular Weight745.73 g/mol
Exact Mass744.23
IUPAC Name[[amino-[4-[[[2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]acetyl]-(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]methylidene]amino] acetate
SMILESCC(=O)ON=C(N)c1ccc(CN(CCN2CCCC2)C(=O)CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)c(C)c2Cl)cc1
InChIInChI=1S/C35H42Cl2N6O6S/c1-25-30(36)14-15-31(34(25)37)50(47,48)43(19-16-27-8-4-3-5-9-27)24-32(45)39-22-33(46)42(21-20-41-17-6-7-18-41)23-28-10-12-29(13-11-28)35(38)40-49-26(2)44/h3-5,8-15H,6-7,16-24H2,1-2H3,(H2,38,40)(H,39,45)
InChIKeyJUWMTEPOXMCZDI-UHFFFAOYSA-N
XLogP3.96
TPSA154.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.73
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[amino-[4-[[[2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]acetyl]-(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]methylidene]amino] acetate with MolForge

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Related Compounds

2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 91117912
2-acetamido-N-[2-[(3,4-dichlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl]acetamide
CID 60600929
ethyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]piperazine-1-carboxylate
CID 126018420
N-[(5-methylfuran-2-yl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-(2-phenylethyl)acetamide
CID 4675633
2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-(2,6-dimethylphenyl)acetamide
CID 126022251
2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874368
N-[(4-tert-butylphenyl)methyl]-2-phenyl-N-(2-piperidin-1-ylethyl)acetamide
CID 42697562
1-benzyl-3-(2-chloro-6-methylphenyl)-1-(2-piperidin-1-ylethyl)urea
CID 3060889
4-fluoro-N-[2-[(5-methylfuran-2-yl)methyl-(2-phenylethyl)amino]-2-oxoethyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 3897508
3-benzyl-1-[(4-tert-butylphenyl)methyl]-1-(2-pyrrolidin-1-ylethyl)urea
CID 42702545
2-[(4-acetamidophenyl)sulfonyl-(2-pyrrolidin-1-ylethyl)amino]-N-benzyl-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3680131
N-[[3-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]phenyl]methyl]-4-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]butanamide;hydrochloride
CID 139963132

Frequently Asked Questions

What is the IUPAC name of [[amino-[4-[[[2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]acetyl]-(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]methylidene]amino] acetate?
The IUPAC name of [[amino-[4-[[[2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]acetyl]-(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]methylidene]amino] acetate (CID 91509961) is [[amino-[4-[[[2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]acetyl]-(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]methylidene]amino] acetate.
What is the SMILES notation for [[amino-[4-[[[2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]acetyl]-(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]methylidene]amino] acetate?
The canonical SMILES for [[amino-[4-[[[2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]acetyl]-(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]methylidene]amino] acetate is CC(=O)ON=C(N)c1ccc(CN(CCN2CCCC2)C(=O)CNC(=O)CN(CCc2ccccc2)S(=O)(=O)c2ccc(Cl)c(C)c2Cl)cc1.
What is the InChIKey of [[amino-[4-[[[2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]acetyl]-(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]methylidene]amino] acetate?
The InChIKey is JUWMTEPOXMCZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42Cl2N6O6S/c1-25-30(36)14-15-31(34(25)37)50(47,48)43(19-16-27-8-4-3-5-9-27)24-32(45)39-22-33(46)42(21-20-41-17-6-7-18-41)23-28-10-12-29(13-11-28)35(38)40-49-26(2)44/h3-5,8-15H,6-7,16-24H2,1-2H3,(H2,38,40)(H,39,45).
What are the key properties of [[amino-[4-[[[2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]acetyl]-(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]methylidene]amino] acetate?
[[amino-[4-[[[2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]acetyl]-(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]methylidene]amino] acetate has a molecular weight of 745.73 g/mol, XLogP of 3.96, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-[4-[[[2-[[2-[(2,4-dichloro-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]acetyl]-(2-pyrrolidin-1-ylethyl)amino]methyl]phenyl]methylidene]amino] acetate is sourced from PubChem (CID 91509961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).