ethyl 2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]acetate

C36H52N2O6SSi — CID 71178482

IUPACethyl 2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(CC(C)(C)NC[C@H](CC(C)(C)[Si](C)(C)O)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)c1
InChIInChI=1S/C36H52N2O6SSi/c1-9-43-34(39)21-28-16-13-17-29(20-28)23-35(2,3)37-25-31(24-36(4,5)46(7,8)42)30-18-19-33(32(22-30)38-45(6,40)41)44-26-27-14-11-10-12-15-27/h10-20,22,31,37-38,42H,9,21,23-26H2,1-8H3/t31-/m0/s1
InChIKeyMDNLGNHCRCMYFV-HKBQPEDESA-N
MW668.97 g/mol
LogP6.80
Rot. Bonds17

About ethyl 2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]acetate

ethyl 2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]acetate (PubChem CID 71178482) has the molecular formula C36H52N2O6SSi and a molecular weight of 668.97 g/mol. Its IUPAC name is ethyl 2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]acetate
PubChem CID71178482
Molecular FormulaC36H52N2O6SSi
Molecular Weight668.97 g/mol
Exact Mass668.33
IUPAC Nameethyl 2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(CC(C)(C)NC[C@H](CC(C)(C)[Si](C)(C)O)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)c1
InChIInChI=1S/C36H52N2O6SSi/c1-9-43-34(39)21-28-16-13-17-29(20-28)23-35(2,3)37-25-31(24-36(4,5)46(7,8)42)30-18-19-33(32(22-30)38-45(6,40)41)44-26-27-14-11-10-12-15-27/h10-20,22,31,37-38,42H,9,21,23-26H2,1-8H3/t31-/m0/s1
InChIKeyMDNLGNHCRCMYFV-HKBQPEDESA-N
XLogP6.80
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.97
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]acetate with MolForge

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Related Compounds

2-[3-[2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl]propanoic acid
CID 69288532
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
2-[3-[(2R)-2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[4-hydroxy-3-(methanesulfonamido)phenyl]-4-methylpentyl]amino]propyl]phenyl]acetic acid
CID 71107837
ethyl 2-[3-[2-[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetate
CID 59713514
N-[5-[(1R)-1-hydroxy-3-phenylpropyl]-2-phenylmethoxyphenyl]methanesulfonamide
CID 173182413
N-(5-formyl-2-phenylmethoxyphenyl)methanesulfonamide
CID 82096959
N-[2-hydroxy-5-[1-hydroxy-2-[[2-methyl-1-[3-(2-oxopropyl)phenyl]propan-2-yl]amino]ethyl]phenyl]methanesulfonamide
CID 59776244
2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]-2-(4-methoxyphenyl)acetic acid
CID 18661070
2-[3-[2-[[(2R)-2-(3-amino-4-phenylmethoxyphenyl)-2-hydroxyethyl]amino]-2-methylpropyl]phenyl]acetaldehyde
CID 88907169
N-[2,5-bis(phenylmethoxy)phenyl]methanesulfonamide
CID 70516197
[3-[2-[[(2R)-2-hydroxy-2-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethyl]amino]-2-methylpropyl]phenyl] butanoate
CID 91021302
4-(methanesulfonamido)-3-phenylmethoxybenzoic acid
CID 166479657

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]acetate (CID 71178482) is ethyl 2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]acetate is CCOC(=O)Cc1cccc(CC(C)(C)NC[C@H](CC(C)(C)[Si](C)(C)O)c2ccc(OCc3ccccc3)c(NS(C)(=O)=O)c2)c1.
What is the InChIKey of ethyl 2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]acetate?
The InChIKey is MDNLGNHCRCMYFV-HKBQPEDESA-N. The full InChI is InChI=1S/C36H52N2O6SSi/c1-9-43-34(39)21-28-16-13-17-29(20-28)23-35(2,3)37-25-31(24-36(4,5)46(7,8)42)30-18-19-33(32(22-30)38-45(6,40)41)44-26-27-14-11-10-12-15-27/h10-20,22,31,37-38,42H,9,21,23-26H2,1-8H3/t31-/m0/s1.
What are the key properties of ethyl 2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]acetate?
ethyl 2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]acetate has a molecular weight of 668.97 g/mol, XLogP of 6.80, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[[(2R)-4-[hydroxy(dimethyl)silyl]-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]-4-methylpentyl]amino]-2-methylpropyl]phenyl]acetate is sourced from PubChem (CID 71178482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).