prop-2-enyl N-[5-[5-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamate

C49H76N4O10Si2 — CID 140735973

IUPACprop-2-enyl N-[5-[5-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamate
SMILESC=CCOC(=O)Nc1cc(OCCCCCOc2cc(N)c(C(=O)N3C=C(C)C[C@H]3CO[Si](C)(C)C(C)(C)C)cc2OC)c(OC)cc1C(=O)N1C=C(C)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C49H76N4O10Si2/c1-16-20-61-47(56)51-40-28-44(42(58-11)26-38(40)46(55)53-30-34(3)24-36(53)32-63-65(14,15)49(7,8)9)60-22-19-17-18-21-59-43-27-39(50)37(25-41(43)57-10)45(54)52-29-33(2)23-35(52)31-62-64(12,13)48(4,5)6/h16,25-30,35-36H,1,17-24,31-32,50H2,2-15H3,(H,51,56)/t35-,36-/m0/s1
InChIKeyGGNHAJHEYQCKKX-ZPGRZCPFSA-N
MW937.34 g/mol
LogP10.93
Rot. Bonds21

About prop-2-enyl N-[5-[5-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamate

prop-2-enyl N-[5-[5-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamate (PubChem CID 140735973) has the molecular formula C49H76N4O10Si2 and a molecular weight of 937.34 g/mol. Its IUPAC name is prop-2-enyl N-[5-[5-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[5-[5-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamate
PubChem CID140735973
Molecular FormulaC49H76N4O10Si2
Molecular Weight937.34 g/mol
Exact Mass936.51
IUPAC Nameprop-2-enyl N-[5-[5-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamate
SMILESC=CCOC(=O)Nc1cc(OCCCCCOc2cc(N)c(C(=O)N3C=C(C)C[C@H]3CO[Si](C)(C)C(C)(C)C)cc2OC)c(OC)cc1C(=O)N1C=C(C)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C49H76N4O10Si2/c1-16-20-61-47(56)51-40-28-44(42(58-11)26-38(40)46(55)53-30-34(3)24-36(53)32-63-65(14,15)49(7,8)9)60-22-19-17-18-21-59-43-27-39(50)37(25-41(43)57-10)45(54)52-29-33(2)23-35(52)31-62-64(12,13)48(4,5)6/h16,25-30,35-36H,1,17-24,31-32,50H2,2-15H3,(H,51,56)/t35-,36-/m0/s1
InChIKeyGGNHAJHEYQCKKX-ZPGRZCPFSA-N
XLogP10.93
TPSA160.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500937.34
LogP ≤ 510.93
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'}

Analyze prop-2-enyl N-[5-[5-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamate with MolForge

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Related Compounds

prop-2-enyl N-[5-[5-[5-amino-4-[(2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 174088707
tert-butyl N-[5-[5-[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 174990103
prop-2-enyl N-[2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(1-hydroxyethyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate
CID 22046680
tert-butyl N-[5-[5-[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
CID 157411418
prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(2-hydroxyethyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-phenylmethoxyphenyl]carbamate
CID 101047710
[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[[3-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]phenoxy]methyl]phenyl]methoxy]-4-methoxyphenyl]carbamate
CID 166072967
prop-2-enyl (3S)-3-[[(2S)-4-[4-[[5-[5-[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-2-(2-ethyl-4-methyl-2,3-dihydropyrrole-1-carbonyl)-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate;prop-2-enyl (3S)-3-[[(2S)-4-[4-[[2-[2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methyl-5-[[4-[(3S)-2-oxo-3-[[(2S)-4-oxo-2-propan-2-yloct-7-enoyl]amino]butyl]phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamoyloxymethyl]phenyl]-3-oxobutan-2-yl]carbamoyl]-4-methylpentanoate
CID 159703395
prop-2-enyl N-[5-[5-[[(6aR)-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydro-5H-pyrrolo[1,2-b][2]benzazepin-3-yl]oxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-4-methylphenyl]carbamate
CID 165099076
methyl 2-[3-[[5-amino-4-[(2R)-2-ethyl-4-methylidenepyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]-5-[[4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylidenepyrrolidine-1-carbonyl]-2-methyl-5-(prop-2-enoxycarbonylamino)phenoxy]methyl]phenoxy]acetate
CID 165028166
[2-[(2R)-2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-5-[5-[4-[(2R)-2-(acetyloxymethyl)-4-methylidenepyrrolidine-1-carbonyl]-2-methoxy-5-(prop-2-enoxycarbonylamino)phenoxy]pentoxy]-4-methoxyphenyl]carbamic acid
CID 122639531
[2-amino-5-methoxy-4-tri(propan-2-yl)silyloxyphenyl]-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylphenyl)-2,3-dihydropyrrol-1-yl]methanone;[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrol-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone;[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylphenyl)-2,3-dihydropyrrol-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone;prop-2-enyl (6aS)-3-(3-bromopropoxy)-2-methoxy-6-methyl-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-3-hydroxy-2-methoxy-6-methyl-8-(4-methylphenyl)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-6-hydroxy-2-methoxy-8-(4-methylphenyl)-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-2-methoxy-6-methyl-8-(4-methylphenyl)-11-oxo-3-tri(propan-2-yl)silyloxy-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl N-[2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(4-methylphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate;prop-2-enyl N-[2-[(2S)-2-(hydroxymethyl)-4-(4-methylphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate
CID 165073979
[4-(methylamino)phenyl]methyl N-[2-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-5-[5-[4-[(2S)-2-(hydroxymethyl)-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxy-5-[[4-(methylamino)phenyl]methoxycarbonylamino]phenoxy]pentoxy]-4-methoxyphenyl]carbamate
CID 134444187

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[5-[5-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamate?
The IUPAC name of prop-2-enyl N-[5-[5-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamate (CID 140735973) is prop-2-enyl N-[5-[5-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[5-[5-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamate?
The canonical SMILES for prop-2-enyl N-[5-[5-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamate is C=CCOC(=O)Nc1cc(OCCCCCOc2cc(N)c(C(=O)N3C=C(C)C[C@H]3CO[Si](C)(C)C(C)(C)C)cc2OC)c(OC)cc1C(=O)N1C=C(C)C[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of prop-2-enyl N-[5-[5-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamate?
The InChIKey is GGNHAJHEYQCKKX-ZPGRZCPFSA-N. The full InChI is InChI=1S/C49H76N4O10Si2/c1-16-20-61-47(56)51-40-28-44(42(58-11)26-38(40)46(55)53-30-34(3)24-36(53)32-63-65(14,15)49(7,8)9)60-22-19-17-18-21-59-43-27-39(50)37(25-41(43)57-10)45(54)52-29-33(2)23-35(52)31-62-64(12,13)48(4,5)6/h16,25-30,35-36H,1,17-24,31-32,50H2,2-15H3,(H,51,56)/t35-,36-/m0/s1.
What are the key properties of prop-2-enyl N-[5-[5-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamate?
prop-2-enyl N-[5-[5-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamate has a molecular weight of 937.34 g/mol, XLogP of 10.93, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[5-[5-[5-amino-4-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-2-methoxyphenoxy]pentoxy]-2-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2,3-dihydropyrrole-1-carbonyl]-4-methoxyphenyl]carbamate is sourced from PubChem (CID 140735973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).