2-[3-[(2R)-2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-methylpentyl]amino]propyl]phenyl]acetic acid

C26H40N2O6SSi — CID 71107837

IUPAC2-[3-[(2R)-2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-methylpentyl]amino]propyl]phenyl]acetic acid
SMILESC[C@H](Cc1cccc(CC(=O)O)c1)NC[C@H](CC(C)(C)[Si](C)(C)O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C26H40N2O6SSi/c1-18(12-19-8-7-9-20(13-19)14-25(30)31)27-17-22(16-26(2,3)36(5,6)34)21-10-11-24(29)23(15-21)28-35(4,32)33/h7-11,13,15,18,22,27-29,34H,12,14,16-17H2,1-6H3,(H,30,31)/t18-,22+/m1/s1
InChIKeyLXPLVVWTDKZETF-GCJKJVERSA-N
MW536.77 g/mol
LogP4.06
Rot. Bonds13

About 2-[3-[(2R)-2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-methylpentyl]amino]propyl]phenyl]acetic acid

2-[3-[(2R)-2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-methylpentyl]amino]propyl]phenyl]acetic acid (PubChem CID 71107837) has the molecular formula C26H40N2O6SSi and a molecular weight of 536.77 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-methylpentyl]amino]propyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2R)-2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-methylpentyl]amino]propyl]phenyl]acetic acid
PubChem CID71107837
Molecular FormulaC26H40N2O6SSi
Molecular Weight536.77 g/mol
Exact Mass536.24
IUPAC Name2-[3-[(2R)-2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-methylpentyl]amino]propyl]phenyl]acetic acid
SMILESC[C@H](Cc1cccc(CC(=O)O)c1)NC[C@H](CC(C)(C)[Si](C)(C)O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIInChI=1S/C26H40N2O6SSi/c1-18(12-19-8-7-9-20(13-19)14-25(30)31)27-17-22(16-26(2,3)36(5,6)34)21-10-11-24(29)23(15-21)28-35(4,32)33/h7-11,13,15,18,22,27-29,34H,12,14,16-17H2,1-6H3,(H,30,31)/t18-,22+/m1/s1
InChIKeyLXPLVVWTDKZETF-GCJKJVERSA-N
XLogP4.06
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.77
LogP ≤ 54.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1H-inden-2-yl)-2-[3-[(2R)-2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methylpentyl]amino]propyl]phenyl]acetamide
CID 71169409
ethyl 2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]acetate
CID 71178482
2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]propyl]phenyl]-N-(3-phenylpropyl)acetamide
CID 69288808
N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-1-[3-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]phenyl]methanesulfonamide
CID 59776244
N-benzyl-2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]-N-methylacetamide
CID 70946808
N-[(2-chlorophenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 11238334
N-[2-hydroxy-5-[hydroxy-[(2-methyl-1-phenylpropan-2-yl)amino]methyl]phenyl]methanesulfonamide
CID 51358541
3-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanoic acid
CID 68977221
N-[2-hydroxy-5-[1-hydroxy-2-[1-(1H-indol-3-yl)propan-2-ylamino]ethyl]phenyl]methanesulfonamide
CID 139699356
2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-methylpropyl]phenyl]-N-[(4-methylphenyl)methyl]acetamide
CID 11238023
3-[3-[(2R)-2-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoic acid
CID 68975996
2-[3-[(2R)-2-[[(1R)-1-phenylethyl]amino]propyl]phenyl]acetic acid;hydrochloride
CID 68718395

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-methylpentyl]amino]propyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[(2R)-2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-methylpentyl]amino]propyl]phenyl]acetic acid (CID 71107837) is 2-[3-[(2R)-2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-methylpentyl]amino]propyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(2R)-2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-methylpentyl]amino]propyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(2R)-2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-methylpentyl]amino]propyl]phenyl]acetic acid is C[C@H](Cc1cccc(CC(=O)O)c1)NC[C@H](CC(C)(C)[Si](C)(C)O)c1ccc(O)c(NS(C)(=O)=O)c1.
What is the InChIKey of 2-[3-[(2R)-2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-methylpentyl]amino]propyl]phenyl]acetic acid?
The InChIKey is LXPLVVWTDKZETF-GCJKJVERSA-N. The full InChI is InChI=1S/C26H40N2O6SSi/c1-18(12-19-8-7-9-20(13-19)14-25(30)31)27-17-22(16-26(2,3)36(5,6)34)21-10-11-24(29)23(15-21)28-35(4,32)33/h7-11,13,15,18,22,27-29,34H,12,14,16-17H2,1-6H3,(H,30,31)/t18-,22+/m1/s1.
What are the key properties of 2-[3-[(2R)-2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-methylpentyl]amino]propyl]phenyl]acetic acid?
2-[3-[(2R)-2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-methylpentyl]amino]propyl]phenyl]acetic acid has a molecular weight of 536.77 g/mol, XLogP of 4.06, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-methylpentyl]amino]propyl]phenyl]acetic acid is sourced from PubChem (CID 71107837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).