[2-amino-4-[[3-[[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-5-methoxyphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]methanone

C46H70N4O8Si2 — CID 153431464

IUPAC[2-amino-4-[[3-[[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-5-methoxyphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@H]2CO[Si](C)(C)C(C)(C)C)c(N)cc1OCc1cccc(COc2cc(N)c(C(=O)N3CCC[C@H]3CO[Si](C)(C)C(C)(C)C)cc2OC)c1
InChIInChI=1S/C46H70N4O8Si2/c1-45(2,3)59(9,10)57-29-33-18-14-20-49(33)43(51)35-23-39(53-7)41(25-37(35)47)55-27-31-16-13-17-32(22-31)28-56-42-26-38(48)36(24-40(42)54-8)44(52)50-21-15-19-34(50)30-58-60(11,12)46(4,5)6/h13,16-17,22-26,33-34H,14-15,18-21,27-30,47-48H2,1-12H3/t33-,34-/m0/s1
InChIKeyXGZHPTDYBQCXIB-HEVIKAOCSA-N
MW863.26 g/mol
LogP9.28
Rot. Bonds16

About [2-amino-4-[[3-[[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-5-methoxyphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]methanone

[2-amino-4-[[3-[[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-5-methoxyphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]methanone (PubChem CID 153431464) has the molecular formula C46H70N4O8Si2 and a molecular weight of 863.26 g/mol. Its IUPAC name is [2-amino-4-[[3-[[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-5-methoxyphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-amino-4-[[3-[[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-5-methoxyphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]methanone
PubChem CID153431464
Molecular FormulaC46H70N4O8Si2
Molecular Weight863.26 g/mol
Exact Mass862.47
IUPAC Name[2-amino-4-[[3-[[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-5-methoxyphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCC[C@H]2CO[Si](C)(C)C(C)(C)C)c(N)cc1OCc1cccc(COc2cc(N)c(C(=O)N3CCC[C@H]3CO[Si](C)(C)C(C)(C)C)cc2OC)c1
InChIInChI=1S/C46H70N4O8Si2/c1-45(2,3)59(9,10)57-29-33-18-14-20-49(33)43(51)35-23-39(53-7)41(25-37(35)47)55-27-31-16-13-17-32(22-31)28-56-42-26-38(48)36(24-40(42)54-8)44(52)50-21-15-19-34(50)30-58-60(11,12)46(4,5)6/h13,16-17,22-26,33-34H,14-15,18-21,27-30,47-48H2,1-12H3/t33-,34-/m0/s1
InChIKeyXGZHPTDYBQCXIB-HEVIKAOCSA-N
XLogP9.28
TPSA148.04 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.26
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[[3-[[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-5-methoxyphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [2-amino-4-[[3-[[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-5-methoxyphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]methanone (CID 153431464) is [2-amino-4-[[3-[[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-5-methoxyphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-amino-4-[[3-[[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-5-methoxyphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-amino-4-[[3-[[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-5-methoxyphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]methanone is COc1cc(C(=O)N2CCC[C@H]2CO[Si](C)(C)C(C)(C)C)c(N)cc1OCc1cccc(COc2cc(N)c(C(=O)N3CCC[C@H]3CO[Si](C)(C)C(C)(C)C)cc2OC)c1.
What is the InChIKey of [2-amino-4-[[3-[[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-5-methoxyphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]methanone?
The InChIKey is XGZHPTDYBQCXIB-HEVIKAOCSA-N. The full InChI is InChI=1S/C46H70N4O8Si2/c1-45(2,3)59(9,10)57-29-33-18-14-20-49(33)43(51)35-23-39(53-7)41(25-37(35)47)55-27-31-16-13-17-32(22-31)28-56-42-26-38(48)36(24-40(42)54-8)44(52)50-21-15-19-34(50)30-58-60(11,12)46(4,5)6/h13,16-17,22-26,33-34H,14-15,18-21,27-30,47-48H2,1-12H3/t33-,34-/m0/s1.
What are the key properties of [2-amino-4-[[3-[[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-5-methoxyphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]methanone?
[2-amino-4-[[3-[[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-5-methoxyphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]methanone has a molecular weight of 863.26 g/mol, XLogP of 9.28, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[[3-[[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-5-methoxyphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 153431464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).