benzene-1,3,5-tricarbonyl chloride;[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-(3-triethoxysilylpropyl)carbamate

C111H127Cl3N8O21Si — CID 159088679

IUPACbenzene-1,3,5-tricarbonyl chloride;[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-(3-triethoxysilylpropyl)carbamate
SMILESCCCCNC(=O)O[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N(C(=O)c2cc(C(=O)N3C[C@H](OC(=O)NCCCC)C[C@H]3C(O)(c3ccccc3)c3ccccc3)cc(C(=O)N3C[C@H](OC(=O)NCCCC)C[C@H]3C(O)(c3ccccc3)c3ccccc3)c2)C1.CCO[Si](CCCNC(=O)O[C@H]1CN[C@H](C(O)(c2ccccc2)c2ccccc2)C1)(OCC)OCC.O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1
InChIInChI=1S/C75H84N6O12.C27H40N2O6Si.C9H3Cl3O3/c1-4-7-40-76-70(85)91-61-46-64(73(88,55-28-16-10-17-29-55)56-30-18-11-19-31-56)79(49-61)67(82)52-43-53(68(83)80-50-62(92-71(86)77-41-8-5-2)47-65(80)74(89,57-32-20-12-21-33-57)58-34-22-13-23-35-58)45-54(44-52)69(84)81-51-63(93-72(87)78-42-9-6-3)48-66(81)75(90,59-36-24-14-25-37-59)60-38-26-15-27-39-60;1-4-32-36(33-5-2,34-6-3)19-13-18-28-26(30)35-24-20-25(29-21-24)27(31,22-14-9-7-10-15-22)23-16-11-8-12-17-23;10-7(13)4-1-5(8(11)14)3-6(2-4)9(12)15/h10-39,43-45,61-66,88-90H,4-9,40-42,46-51H2,1-3H3,(H,76,85)(H,77,86)(H,78,87);7-12,14-17,24-25,29,31H,4-6,13,18-21H2,1-3H3,(H,28,30);1-3H/t61-,62-,63-,64+,65+,66+;24-,25+;/m11./s1
InChIKeyKBTXJOTZKSBGJX-LSVLGHKHSA-N
MW2043.72 g/mol
LogP17.46
Rot. Bonds41

About benzene-1,3,5-tricarbonyl chloride;[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-(3-triethoxysilylpropyl)carbamate

benzene-1,3,5-tricarbonyl chloride;[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-(3-triethoxysilylpropyl)carbamate (PubChem CID 159088679) has the molecular formula C111H127Cl3N8O21Si and a molecular weight of 2043.72 g/mol. Its IUPAC name is benzene-1,3,5-tricarbonyl chloride;[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-(3-triethoxysilylpropyl)carbamate.

Molecular Properties

Compound Namebenzene-1,3,5-tricarbonyl chloride;[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-(3-triethoxysilylpropyl)carbamate
PubChem CID159088679
Molecular FormulaC111H127Cl3N8O21Si
Molecular Weight2043.72 g/mol
Exact Mass2040.80
IUPAC Namebenzene-1,3,5-tricarbonyl chloride;[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-(3-triethoxysilylpropyl)carbamate
SMILESCCCCNC(=O)O[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N(C(=O)c2cc(C(=O)N3C[C@H](OC(=O)NCCCC)C[C@H]3C(O)(c3ccccc3)c3ccccc3)cc(C(=O)N3C[C@H](OC(=O)NCCCC)C[C@H]3C(O)(c3ccccc3)c3ccccc3)c2)C1.CCO[Si](CCCNC(=O)O[C@H]1CN[C@H](C(O)(c2ccccc2)c2ccccc2)C1)(OCC)OCC.O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1
InChIInChI=1S/C75H84N6O12.C27H40N2O6Si.C9H3Cl3O3/c1-4-7-40-76-70(85)91-61-46-64(73(88,55-28-16-10-17-29-55)56-30-18-11-19-31-56)79(49-61)67(82)52-43-53(68(83)80-50-62(92-71(86)77-41-8-5-2)47-65(80)74(89,57-32-20-12-21-33-57)58-34-22-13-23-35-58)45-54(44-52)69(84)81-51-63(93-72(87)78-42-9-6-3)48-66(81)75(90,59-36-24-14-25-37-59)60-38-26-15-27-39-60;1-4-32-36(33-5-2,34-6-3)19-13-18-28-26(30)35-24-20-25(29-21-24)27(31,22-14-9-7-10-15-22)23-16-11-8-12-17-23;10-7(13)4-1-5(8(11)14)3-6(2-4)9(12)15/h10-39,43-45,61-66,88-90H,4-9,40-42,46-51H2,1-3H3,(H,76,85)(H,77,86)(H,78,87);7-12,14-17,24-25,29,31H,4-6,13,18-21H2,1-3H3,(H,28,30);1-3H/t61-,62-,63-,64+,65+,66+;24-,25+;/m11./s1
InChIKeyKBTXJOTZKSBGJX-LSVLGHKHSA-N
XLogP17.46
TPSA386.10 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds41
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002043.72
LogP ≤ 517.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze benzene-1,3,5-tricarbonyl chloride;[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-(3-triethoxysilylpropyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3,5-tricarbonyl chloride;[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-(3-triethoxysilylpropyl)carbamate?
The IUPAC name of benzene-1,3,5-tricarbonyl chloride;[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-(3-triethoxysilylpropyl)carbamate (CID 159088679) is benzene-1,3,5-tricarbonyl chloride;[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-(3-triethoxysilylpropyl)carbamate.
What is the SMILES notation for benzene-1,3,5-tricarbonyl chloride;[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-(3-triethoxysilylpropyl)carbamate?
The canonical SMILES for benzene-1,3,5-tricarbonyl chloride;[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-(3-triethoxysilylpropyl)carbamate is CCCCNC(=O)O[C@@H]1C[C@@H](C(O)(c2ccccc2)c2ccccc2)N(C(=O)c2cc(C(=O)N3C[C@H](OC(=O)NCCCC)C[C@H]3C(O)(c3ccccc3)c3ccccc3)cc(C(=O)N3C[C@H](OC(=O)NCCCC)C[C@H]3C(O)(c3ccccc3)c3ccccc3)c2)C1.CCO[Si](CCCNC(=O)O[C@H]1CN[C@H](C(O)(c2ccccc2)c2ccccc2)C1)(OCC)OCC.O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1.
What is the InChIKey of benzene-1,3,5-tricarbonyl chloride;[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-(3-triethoxysilylpropyl)carbamate?
The InChIKey is KBTXJOTZKSBGJX-LSVLGHKHSA-N. The full InChI is InChI=1S/C75H84N6O12.C27H40N2O6Si.C9H3Cl3O3/c1-4-7-40-76-70(85)91-61-46-64(73(88,55-28-16-10-17-29-55)56-30-18-11-19-31-56)79(49-61)67(82)52-43-53(68(83)80-50-62(92-71(86)77-41-8-5-2)47-65(80)74(89,57-32-20-12-21-33-57)58-34-22-13-23-35-58)45-54(44-52)69(84)81-51-63(93-72(87)78-42-9-6-3)48-66(81)75(90,59-36-24-14-25-37-59)60-38-26-15-27-39-60;1-4-32-36(33-5-2,34-6-3)19-13-18-28-26(30)35-24-20-25(29-21-24)27(31,22-14-9-7-10-15-22)23-16-11-8-12-17-23;10-7(13)4-1-5(8(11)14)3-6(2-4)9(12)15/h10-39,43-45,61-66,88-90H,4-9,40-42,46-51H2,1-3H3,(H,76,85)(H,77,86)(H,78,87);7-12,14-17,24-25,29,31H,4-6,13,18-21H2,1-3H3,(H,28,30);1-3H/t61-,62-,63-,64+,65+,66+;24-,25+;/m11./s1.
What are the key properties of benzene-1,3,5-tricarbonyl chloride;[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-(3-triethoxysilylpropyl)carbamate?
benzene-1,3,5-tricarbonyl chloride;[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-(3-triethoxysilylpropyl)carbamate has a molecular weight of 2043.72 g/mol, XLogP of 17.46, 41 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3,5-tricarbonyl chloride;[(3R,5S)-1-[3,5-bis[(2S,4R)-4-(butylcarbamoyloxy)-2-[hydroxy(diphenyl)methyl]pyrrolidine-1-carbonyl]benzoyl]-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-butylcarbamate;[(3R,5S)-5-[hydroxy(diphenyl)methyl]pyrrolidin-3-yl] N-(3-triethoxysilylpropyl)carbamate is sourced from PubChem (CID 159088679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).