[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methyl N-[5-[[3-[[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate

C66H95N7O14Si2 — CID 175152623

IUPAC[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methyl N-[5-[[3-[[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
SMILESC=CCOC(=O)NC(C(=O)NC(C)C(=O)Nc1ccc(COC(=O)Nc2cc(OCc3cccc(COc4cc(N)c(C(=O)N5CCCC5CO[Si](C)(C)C(C)(C)C)cc4OC)c3)c(OC)cc2C(=O)N2CCCC2CO[Si](C)(C)C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C66H95N7O14Si2/c1-17-31-82-64(79)71-58(42(2)3)60(75)68-43(4)59(74)69-47-27-25-44(26-28-47)37-85-63(78)70-53-36-57(55(81-12)34-51(53)62(77)73-30-20-24-49(73)41-87-89(15,16)66(8,9)10)84-39-46-22-18-21-45(32-46)38-83-56-35-52(67)50(33-54(56)80-11)61(76)72-29-19-23-48(72)40-86-88(13,14)65(5,6)7/h17-18,21-22,25-28,32-36,42-43,48-49,58H,1,19-20,23-24,29-31,37-41,67H2,2-16H3,(H,68,75)(H,69,74)(H,70,78)(H,71,79)
InChIKeyFXYZBMRRBANXLV-UHFFFAOYSA-N
MW1266.69 g/mol
LogP11.83
Rot. Bonds27

About [4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methyl N-[5-[[3-[[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate

[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methyl N-[5-[[3-[[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate (PubChem CID 175152623) has the molecular formula C66H95N7O14Si2 and a molecular weight of 1266.69 g/mol. Its IUPAC name is [4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methyl N-[5-[[3-[[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate.

Molecular Properties

Compound Name[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methyl N-[5-[[3-[[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
PubChem CID175152623
Molecular FormulaC66H95N7O14Si2
Molecular Weight1266.69 g/mol
Exact Mass1265.65
IUPAC Name[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methyl N-[5-[[3-[[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate
SMILESC=CCOC(=O)NC(C(=O)NC(C)C(=O)Nc1ccc(COC(=O)Nc2cc(OCc3cccc(COc4cc(N)c(C(=O)N5CCCC5CO[Si](C)(C)C(C)(C)C)cc4OC)c3)c(OC)cc2C(=O)N2CCCC2CO[Si](C)(C)C(C)(C)C)cc1)C(C)C
InChIInChI=1S/C66H95N7O14Si2/c1-17-31-82-64(79)71-58(42(2)3)60(75)68-43(4)59(74)69-47-27-25-44(26-28-47)37-85-63(78)70-53-36-57(55(81-12)34-51(53)62(77)73-30-20-24-49(73)41-87-89(15,16)66(8,9)10)84-39-46-22-18-21-45(32-46)38-83-56-35-52(67)50(33-54(56)80-11)61(76)72-29-19-23-48(72)40-86-88(13,14)65(5,6)7/h17-18,21-22,25-28,32-36,42-43,48-49,58H,1,19-20,23-24,29-31,37-41,67H2,2-16H3,(H,68,75)(H,69,74)(H,70,78)(H,71,79)
InChIKeyFXYZBMRRBANXLV-UHFFFAOYSA-N
XLogP11.83
TPSA256.88 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001266.69
LogP ≤ 511.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methyl N-[5-[[3-[[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methyl N-[5-[[3-[[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?
The IUPAC name of [4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methyl N-[5-[[3-[[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate (CID 175152623) is [4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methyl N-[5-[[3-[[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate.
What is the SMILES notation for [4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methyl N-[5-[[3-[[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?
The canonical SMILES for [4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methyl N-[5-[[3-[[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate is C=CCOC(=O)NC(C(=O)NC(C)C(=O)Nc1ccc(COC(=O)Nc2cc(OCc3cccc(COc4cc(N)c(C(=O)N5CCCC5CO[Si](C)(C)C(C)(C)C)cc4OC)c3)c(OC)cc2C(=O)N2CCCC2CO[Si](C)(C)C(C)(C)C)cc1)C(C)C.
What is the InChIKey of [4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methyl N-[5-[[3-[[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?
The InChIKey is FXYZBMRRBANXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H95N7O14Si2/c1-17-31-82-64(79)71-58(42(2)3)60(75)68-43(4)59(74)69-47-27-25-44(26-28-47)37-85-63(78)70-53-36-57(55(81-12)34-51(53)62(77)73-30-20-24-49(73)41-87-89(15,16)66(8,9)10)84-39-46-22-18-21-45(32-46)38-83-56-35-52(67)50(33-54(56)80-11)61(76)72-29-19-23-48(72)40-86-88(13,14)65(5,6)7/h17-18,21-22,25-28,32-36,42-43,48-49,58H,1,19-20,23-24,29-31,37-41,67H2,2-16H3,(H,68,75)(H,69,74)(H,70,78)(H,71,79).
What are the key properties of [4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methyl N-[5-[[3-[[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate?
[4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methyl N-[5-[[3-[[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate has a molecular weight of 1266.69 g/mol, XLogP of 11.83, 27 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]propanoylamino]phenyl]methyl N-[5-[[3-[[5-amino-4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-2-methoxyphenoxy]methyl]phenyl]methoxy]-2-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidine-1-carbonyl]-4-methoxyphenyl]carbamate is sourced from PubChem (CID 175152623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).