2-[(3-hydroxy-2H-isoindol-5-yl)amino]-2-[4-[4-[3-(methylaminomethyl)-4-propan-2-ylsulfonylanilino]-4-oxobutyl]phenyl]acetic acid

C31H36N4O6S — CID 91497045

IUPAC2-[(3-hydroxy-2H-isoindol-5-yl)amino]-2-[4-[4-[3-(methylaminomethyl)-4-propan-2-ylsulfonylanilino]-4-oxobutyl]phenyl]acetic acid
SMILESCNCc1cc(NC(=O)CCCc2ccc(C(Nc3ccc4c[nH]c(O)c4c3)C(=O)O)cc2)ccc1S(=O)(=O)C(C)C
InChIInChI=1S/C31H36N4O6S/c1-19(2)42(40,41)27-14-13-24(15-23(27)17-32-3)34-28(36)6-4-5-20-7-9-21(10-8-20)29(31(38)39)35-25-12-11-22-18-33-30(37)26(22)16-25/h7-16,18-19,29,32-33,35,37H,4-6,17H2,1-3H3,(H,34,36)(H,38,39)
InChIKeyITDUKUZQSRFUKC-UHFFFAOYSA-N
MW592.72 g/mol
LogP4.97
Rot. Bonds13

About 2-[(3-hydroxy-2H-isoindol-5-yl)amino]-2-[4-[4-[3-(methylaminomethyl)-4-propan-2-ylsulfonylanilino]-4-oxobutyl]phenyl]acetic acid

2-[(3-hydroxy-2H-isoindol-5-yl)amino]-2-[4-[4-[3-(methylaminomethyl)-4-propan-2-ylsulfonylanilino]-4-oxobutyl]phenyl]acetic acid (PubChem CID 91497045) has the molecular formula C31H36N4O6S and a molecular weight of 592.72 g/mol. Its IUPAC name is 2-[(3-hydroxy-2H-isoindol-5-yl)amino]-2-[4-[4-[3-(methylaminomethyl)-4-propan-2-ylsulfonylanilino]-4-oxobutyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-2H-isoindol-5-yl)amino]-2-[4-[4-[3-(methylaminomethyl)-4-propan-2-ylsulfonylanilino]-4-oxobutyl]phenyl]acetic acid
PubChem CID91497045
Molecular FormulaC31H36N4O6S
Molecular Weight592.72 g/mol
Exact Mass592.24
IUPAC Name2-[(3-hydroxy-2H-isoindol-5-yl)amino]-2-[4-[4-[3-(methylaminomethyl)-4-propan-2-ylsulfonylanilino]-4-oxobutyl]phenyl]acetic acid
SMILESCNCc1cc(NC(=O)CCCc2ccc(C(Nc3ccc4c[nH]c(O)c4c3)C(=O)O)cc2)ccc1S(=O)(=O)C(C)C
InChIInChI=1S/C31H36N4O6S/c1-19(2)42(40,41)27-14-13-24(15-23(27)17-32-3)34-28(36)6-4-5-20-7-9-21(10-8-20)29(31(38)39)35-25-12-11-22-18-33-30(37)26(22)16-25/h7-16,18-19,29,32-33,35,37H,4-6,17H2,1-3H3,(H,34,36)(H,38,39)
InChIKeyITDUKUZQSRFUKC-UHFFFAOYSA-N
XLogP4.97
TPSA160.62 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.72
LogP ≤ 54.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[4-[3-(aminomethyl)-4-ethylsulfonylanilino]-4-oxobutyl]phenyl]-2-[[1-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]acetic acid
CID 87586374
2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]isoquinolin-6-yl]amino]-2-[4-methoxy-3-[3-[3-(methylaminomethyl)-4-(trifluoromethylsulfonyl)anilino]-3-oxopropyl]phenyl]acetic acid
CID 121294773
2-[[1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoroisoquinolin-6-yl]amino]-2-[4-(2,2-difluoroethoxy)-3-[3-[3-(methylaminomethyl)-4-(trifluoromethylsulfonyl)anilino]-3-oxopropyl]phenyl]acetic acid
CID 121294770
3-[4-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]phenyl]propanoic acid
CID 120528412
N-(4-propan-2-ylsulfonylphenyl)pentanamide
CID 110778701
N-(4-hydroxyphenyl)-3-(4-propan-2-ylphenyl)propanamide
CID 56659537
2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-[4-[4-[2-oxo-1-[(4-oxo-3H-quinazolin-6-yl)amino]ethyl]phenyl]butanoylamino]benzenesulfinate
CID 136617612
2-(3-phenylpropylsulfonyl)-N-(4-propan-2-ylphenyl)acetamide
CID 39716958
N-[4-(methylaminomethyl)phenyl]-3-(4-methylphenyl)propanamide
CID 106910048
N-[4-(4-oxopentyl)phenyl]-4-phenylbutanamide
CID 21335633
N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944
3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 819687

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-2H-isoindol-5-yl)amino]-2-[4-[4-[3-(methylaminomethyl)-4-propan-2-ylsulfonylanilino]-4-oxobutyl]phenyl]acetic acid?
The IUPAC name of 2-[(3-hydroxy-2H-isoindol-5-yl)amino]-2-[4-[4-[3-(methylaminomethyl)-4-propan-2-ylsulfonylanilino]-4-oxobutyl]phenyl]acetic acid (CID 91497045) is 2-[(3-hydroxy-2H-isoindol-5-yl)amino]-2-[4-[4-[3-(methylaminomethyl)-4-propan-2-ylsulfonylanilino]-4-oxobutyl]phenyl]acetic acid.
What is the SMILES notation for 2-[(3-hydroxy-2H-isoindol-5-yl)amino]-2-[4-[4-[3-(methylaminomethyl)-4-propan-2-ylsulfonylanilino]-4-oxobutyl]phenyl]acetic acid?
The canonical SMILES for 2-[(3-hydroxy-2H-isoindol-5-yl)amino]-2-[4-[4-[3-(methylaminomethyl)-4-propan-2-ylsulfonylanilino]-4-oxobutyl]phenyl]acetic acid is CNCc1cc(NC(=O)CCCc2ccc(C(Nc3ccc4c[nH]c(O)c4c3)C(=O)O)cc2)ccc1S(=O)(=O)C(C)C.
What is the InChIKey of 2-[(3-hydroxy-2H-isoindol-5-yl)amino]-2-[4-[4-[3-(methylaminomethyl)-4-propan-2-ylsulfonylanilino]-4-oxobutyl]phenyl]acetic acid?
The InChIKey is ITDUKUZQSRFUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O6S/c1-19(2)42(40,41)27-14-13-24(15-23(27)17-32-3)34-28(36)6-4-5-20-7-9-21(10-8-20)29(31(38)39)35-25-12-11-22-18-33-30(37)26(22)16-25/h7-16,18-19,29,32-33,35,37H,4-6,17H2,1-3H3,(H,34,36)(H,38,39).
What are the key properties of 2-[(3-hydroxy-2H-isoindol-5-yl)amino]-2-[4-[4-[3-(methylaminomethyl)-4-propan-2-ylsulfonylanilino]-4-oxobutyl]phenyl]acetic acid?
2-[(3-hydroxy-2H-isoindol-5-yl)amino]-2-[4-[4-[3-(methylaminomethyl)-4-propan-2-ylsulfonylanilino]-4-oxobutyl]phenyl]acetic acid has a molecular weight of 592.72 g/mol, XLogP of 4.97, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-2H-isoindol-5-yl)amino]-2-[4-[4-[3-(methylaminomethyl)-4-propan-2-ylsulfonylanilino]-4-oxobutyl]phenyl]acetic acid is sourced from PubChem (CID 91497045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).