[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-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate

C55H81N5O11Si2 — CID 166072958

IUPAC[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-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate
SMILESC=CCOC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)Nc2cc(O[Si](C(C)C)(C(C)C)C(C)C)c(OC)cc2C(=O)N2C=C(c3ccc(OC)cc3)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C55H81N5O11Si2/c1-18-27-68-54(65)59-49(34(2)3)51(62)56-38(10)50(61)57-42-23-19-39(20-24-42)32-69-53(64)58-46-30-48(71-73(35(4)5,36(6)7)37(8)9)47(67-15)29-45(46)52(63)60-31-41(40-21-25-44(66-14)26-22-40)28-43(60)33-70-72(16,17)55(11,12)13/h18-26,29-31,34-38,43,49H,1,27-28,32-33H2,2-17H3,(H,56,62)(H,57,61)(H,58,64)(H,59,65)/t38-,43-,49-/m0/s1
InChIKeyGFLKZBGAMZEPLK-ZZBSZQMWSA-N
MW1044.45 g/mol
LogP11.66
Rot. Bonds23

About [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-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate

[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-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate (PubChem CID 166072958) has the molecular formula C55H81N5O11Si2 and a molecular weight of 1044.45 g/mol. Its IUPAC name is [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-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate.

Molecular Properties

Compound Name[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-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate
PubChem CID166072958
Molecular FormulaC55H81N5O11Si2
Molecular Weight1044.45 g/mol
Exact Mass1043.55
IUPAC Name[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-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate
SMILESC=CCOC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)Nc2cc(O[Si](C(C)C)(C(C)C)C(C)C)c(OC)cc2C(=O)N2C=C(c3ccc(OC)cc3)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C55H81N5O11Si2/c1-18-27-68-54(65)59-49(34(2)3)51(62)56-38(10)50(61)57-42-23-19-39(20-24-42)32-69-53(64)58-46-30-48(71-73(35(4)5,36(6)7)37(8)9)47(67-15)29-45(46)52(63)60-31-41(40-21-25-44(66-14)26-22-40)28-43(60)33-70-72(16,17)55(11,12)13/h18-26,29-31,34-38,43,49H,1,27-28,32-33H2,2-17H3,(H,56,62)(H,57,61)(H,58,64)(H,59,65)/t38-,43-,49-/m0/s1
InChIKeyGFLKZBGAMZEPLK-ZZBSZQMWSA-N
XLogP11.66
TPSA192.09 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.45
LogP ≤ 511.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 [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-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate?
The IUPAC name of [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-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate (CID 166072958) is [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-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate.
What is the SMILES notation for [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-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate?
The canonical SMILES for [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-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate is C=CCOC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)Nc2cc(O[Si](C(C)C)(C(C)C)C(C)C)c(OC)cc2C(=O)N2C=C(c3ccc(OC)cc3)C[C@H]2CO[Si](C)(C)C(C)(C)C)cc1)C(C)C.
What is the InChIKey of [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-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate?
The InChIKey is GFLKZBGAMZEPLK-ZZBSZQMWSA-N. The full InChI is InChI=1S/C55H81N5O11Si2/c1-18-27-68-54(65)59-49(34(2)3)51(62)56-38(10)50(61)57-42-23-19-39(20-24-42)32-69-53(64)58-46-30-48(71-73(35(4)5,36(6)7)37(8)9)47(67-15)29-45(46)52(63)60-31-41(40-21-25-44(66-14)26-22-40)28-43(60)33-70-72(16,17)55(11,12)13/h18-26,29-31,34-38,43,49H,1,27-28,32-33H2,2-17H3,(H,56,62)(H,57,61)(H,58,64)(H,59,65)/t38-,43-,49-/m0/s1.
What are the key properties of [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-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate?
[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-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate has a molecular weight of 1044.45 g/mol, XLogP of 11.66, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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-(4-methoxyphenyl)-2,3-dihydropyrrole-1-carbonyl]-4-methoxy-5-tri(propan-2-yl)silyloxyphenyl]carbamate is sourced from PubChem (CID 166072958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).