[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxy-3-prop-2-enylphenyl] carbamate

C47H72N4O10Si2 — CID 175214544

IUPAC[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxy-3-prop-2-enylphenyl] carbamate
SMILESC=CCc1c(OC)c(OCCCOc2cc(N)c(C(=O)N3CC(=C)C[C@H]3CO[Si](C)(C)C(C)(C)C)cc2OC)cc(OC(N)=O)c1C(=O)N1CC(=C)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H72N4O10Si2/c1-16-18-34-41(44(53)51-27-31(3)22-33(51)29-60-63(14,15)47(7,8)9)39(61-45(49)54)25-40(42(34)56-11)58-20-17-19-57-38-24-36(48)35(23-37(38)55-10)43(52)50-26-30(2)21-32(50)28-59-62(12,13)46(4,5)6/h16,23-25,32-33H,1-3,17-22,26-29,48H2,4-15H3,(H2,49,54)/t32-,33-/m0/s1
InChIKeyGJWIYAXKQVQKDA-LQJZCPKCSA-N
MW909.28 g/mol
LogP8.90
Rot. Bonds19

About [5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxy-3-prop-2-enylphenyl] carbamate

[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxy-3-prop-2-enylphenyl] carbamate (PubChem CID 175214544) has the molecular formula C47H72N4O10Si2 and a molecular weight of 909.28 g/mol. Its IUPAC name is [5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxy-3-prop-2-enylphenyl] carbamate.

Molecular Properties

Compound Name[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxy-3-prop-2-enylphenyl] carbamate
PubChem CID175214544
Molecular FormulaC47H72N4O10Si2
Molecular Weight909.28 g/mol
Exact Mass908.48
IUPAC Name[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxy-3-prop-2-enylphenyl] carbamate
SMILESC=CCc1c(OC)c(OCCCOc2cc(N)c(C(=O)N3CC(=C)C[C@H]3CO[Si](C)(C)C(C)(C)C)cc2OC)cc(OC(N)=O)c1C(=O)N1CC(=C)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C47H72N4O10Si2/c1-16-18-34-41(44(53)51-27-31(3)22-33(51)29-60-63(14,15)47(7,8)9)39(61-45(49)54)25-40(42(34)56-11)58-20-17-19-57-38-24-36(48)35(23-37(38)55-10)43(52)50-26-30(2)21-32(50)28-59-62(12,13)46(4,5)6/h16,23-25,32-33H,1-3,17-22,26-29,48H2,4-15H3,(H2,49,54)/t32-,33-/m0/s1
InChIKeyGJWIYAXKQVQKDA-LQJZCPKCSA-N
XLogP8.90
TPSA174.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.28
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxy-3-prop-2-enylphenyl] carbamate?
The IUPAC name of [5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxy-3-prop-2-enylphenyl] carbamate (CID 175214544) is [5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxy-3-prop-2-enylphenyl] carbamate.
What is the SMILES notation for [5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxy-3-prop-2-enylphenyl] carbamate?
The canonical SMILES for [5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxy-3-prop-2-enylphenyl] carbamate is C=CCc1c(OC)c(OCCCOc2cc(N)c(C(=O)N3CC(=C)C[C@H]3CO[Si](C)(C)C(C)(C)C)cc2OC)cc(OC(N)=O)c1C(=O)N1CC(=C)C[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxy-3-prop-2-enylphenyl] carbamate?
The InChIKey is GJWIYAXKQVQKDA-LQJZCPKCSA-N. The full InChI is InChI=1S/C47H72N4O10Si2/c1-16-18-34-41(44(53)51-27-31(3)22-33(51)29-60-63(14,15)47(7,8)9)39(61-45(49)54)25-40(42(34)56-11)58-20-17-19-57-38-24-36(48)35(23-37(38)55-10)43(52)50-26-30(2)21-32(50)28-59-62(12,13)46(4,5)6/h16,23-25,32-33H,1-3,17-22,26-29,48H2,4-15H3,(H2,49,54)/t32-,33-/m0/s1.
What are the key properties of [5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxy-3-prop-2-enylphenyl] carbamate?
[5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxy-3-prop-2-enylphenyl] carbamate has a molecular weight of 909.28 g/mol, XLogP of 8.90, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]propoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxy-3-prop-2-enylphenyl] carbamate is sourced from PubChem (CID 175214544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).