2-[[2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]-3-butoxypropyl]-[2-[[4-[[4-[[1-butoxy-3-[2-[[4-[[4-[2-[(3-butoxy-2-methoxypropyl)-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl-(2-methoxyethyl)amino]propan-2-yl]oxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl]amino]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate

C98H129N11O20 — CID 59812272

IUPAC2-[[2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]-3-butoxypropyl]-[2-[[4-[[4-[[1-butoxy-3-[2-[[4-[[4-[2-[(3-butoxy-2-methoxypropyl)-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl-(2-methoxyethyl)amino]propan-2-yl]oxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl]amino]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
SMILESCCCCOCC(CN(CCOC)CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CCOC)CC(COCCCC)OC(=O)Nc3ccc(Cc4ccc(NC(=O)OCCN(CCOC(=O)Nc5ccc(Cc6ccc(NC(C)=O)cc6)cc5)CC(COCCCC)OC(=O)Nc5ccc(Cc6ccc(NC(C)=O)cc6)cc5)cc4)cc3)cc2)cc1)OC
InChIInChI=1S/C98H129N11O20/c1-9-12-53-121-69-90(120-8)66-107(47-56-118-6)49-58-124-93(112)101-84-37-21-77(22-38-84)64-78-23-39-85(40-24-78)102-94(113)125-59-50-108(48-57-119-7)67-91(70-122-54-13-10-2)128-97(116)105-88-45-29-81(30-46-88)65-79-25-41-87(42-26-79)104-96(115)127-61-52-109(51-60-126-95(114)103-86-35-19-76(20-36-86)62-74-15-31-82(32-16-74)99-72(4)110)68-92(71-123-55-14-11-3)129-98(117)106-89-43-27-80(28-44-89)63-75-17-33-83(34-18-75)100-73(5)111/h15-46,90-92H,9-14,47-71H2,1-8H3,(H,99,110)(H,100,111)(H,101,112)(H,102,113)(H,103,114)(H,104,115)(H,105,116)(H,106,117)
InChIKeyVTKOSTXMZAWDHJ-UHFFFAOYSA-N
MW1781.17 g/mol
LogP16.76
Rot. Bonds58

About 2-[[2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]-3-butoxypropyl]-[2-[[4-[[4-[[1-butoxy-3-[2-[[4-[[4-[2-[(3-butoxy-2-methoxypropyl)-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl-(2-methoxyethyl)amino]propan-2-yl]oxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl]amino]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate

2-[[2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]-3-butoxypropyl]-[2-[[4-[[4-[[1-butoxy-3-[2-[[4-[[4-[2-[(3-butoxy-2-methoxypropyl)-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl-(2-methoxyethyl)amino]propan-2-yl]oxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl]amino]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate (PubChem CID 59812272) has the molecular formula C98H129N11O20 and a molecular weight of 1781.17 g/mol. Its IUPAC name is 2-[[2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]-3-butoxypropyl]-[2-[[4-[[4-[[1-butoxy-3-[2-[[4-[[4-[2-[(3-butoxy-2-methoxypropyl)-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl-(2-methoxyethyl)amino]propan-2-yl]oxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl]amino]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-[[2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]-3-butoxypropyl]-[2-[[4-[[4-[[1-butoxy-3-[2-[[4-[[4-[2-[(3-butoxy-2-methoxypropyl)-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl-(2-methoxyethyl)amino]propan-2-yl]oxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl]amino]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
PubChem CID59812272
Molecular FormulaC98H129N11O20
Molecular Weight1781.17 g/mol
Exact Mass1779.94
IUPAC Name2-[[2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]-3-butoxypropyl]-[2-[[4-[[4-[[1-butoxy-3-[2-[[4-[[4-[2-[(3-butoxy-2-methoxypropyl)-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl-(2-methoxyethyl)amino]propan-2-yl]oxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl]amino]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate
SMILESCCCCOCC(CN(CCOC)CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CCOC)CC(COCCCC)OC(=O)Nc3ccc(Cc4ccc(NC(=O)OCCN(CCOC(=O)Nc5ccc(Cc6ccc(NC(C)=O)cc6)cc5)CC(COCCCC)OC(=O)Nc5ccc(Cc6ccc(NC(C)=O)cc6)cc5)cc4)cc3)cc2)cc1)OC
InChIInChI=1S/C98H129N11O20/c1-9-12-53-121-69-90(120-8)66-107(47-56-118-6)49-58-124-93(112)101-84-37-21-77(22-38-84)64-78-23-39-85(40-24-78)102-94(113)125-59-50-108(48-57-119-7)67-91(70-122-54-13-10-2)128-97(116)105-88-45-29-81(30-46-88)65-79-25-41-87(42-26-79)104-96(115)127-61-52-109(51-60-126-95(114)103-86-35-19-76(20-36-86)62-74-15-31-82(32-16-74)99-72(4)110)68-92(71-123-55-14-11-3)129-98(117)106-89-43-27-80(28-44-89)63-75-17-33-83(34-18-75)100-73(5)111/h15-46,90-92H,9-14,47-71H2,1-8H3,(H,99,110)(H,100,111)(H,101,112)(H,102,113)(H,103,114)(H,104,115)(H,105,116)(H,106,117)
InChIKeyVTKOSTXMZAWDHJ-UHFFFAOYSA-N
XLogP16.76
TPSA353.28 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds58
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001781.17
LogP ≤ 516.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 2-[[2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]-3-butoxypropyl]-[2-[[4-[[4-[[1-butoxy-3-[2-[[4-[[4-[2-[(3-butoxy-2-methoxypropyl)-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl-(2-methoxyethyl)amino]propan-2-yl]oxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl]amino]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]-3-butoxypropyl]-[2-[[4-[[4-[[1-butoxy-3-[2-[[4-[[4-[2-[(3-butoxy-2-methoxypropyl)-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl-(2-methoxyethyl)amino]propan-2-yl]oxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl]amino]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate?
The IUPAC name of 2-[[2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]-3-butoxypropyl]-[2-[[4-[[4-[[1-butoxy-3-[2-[[4-[[4-[2-[(3-butoxy-2-methoxypropyl)-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl-(2-methoxyethyl)amino]propan-2-yl]oxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl]amino]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate (CID 59812272) is 2-[[2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]-3-butoxypropyl]-[2-[[4-[[4-[[1-butoxy-3-[2-[[4-[[4-[2-[(3-butoxy-2-methoxypropyl)-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl-(2-methoxyethyl)amino]propan-2-yl]oxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl]amino]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate.
What is the SMILES notation for 2-[[2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]-3-butoxypropyl]-[2-[[4-[[4-[[1-butoxy-3-[2-[[4-[[4-[2-[(3-butoxy-2-methoxypropyl)-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl-(2-methoxyethyl)amino]propan-2-yl]oxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl]amino]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate?
The canonical SMILES for 2-[[2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]-3-butoxypropyl]-[2-[[4-[[4-[[1-butoxy-3-[2-[[4-[[4-[2-[(3-butoxy-2-methoxypropyl)-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl-(2-methoxyethyl)amino]propan-2-yl]oxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl]amino]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate is CCCCOCC(CN(CCOC)CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OCCN(CCOC)CC(COCCCC)OC(=O)Nc3ccc(Cc4ccc(NC(=O)OCCN(CCOC(=O)Nc5ccc(Cc6ccc(NC(C)=O)cc6)cc5)CC(COCCCC)OC(=O)Nc5ccc(Cc6ccc(NC(C)=O)cc6)cc5)cc4)cc3)cc2)cc1)OC.
What is the InChIKey of 2-[[2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]-3-butoxypropyl]-[2-[[4-[[4-[[1-butoxy-3-[2-[[4-[[4-[2-[(3-butoxy-2-methoxypropyl)-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl-(2-methoxyethyl)amino]propan-2-yl]oxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl]amino]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate?
The InChIKey is VTKOSTXMZAWDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H129N11O20/c1-9-12-53-121-69-90(120-8)66-107(47-56-118-6)49-58-124-93(112)101-84-37-21-77(22-38-84)64-78-23-39-85(40-24-78)102-94(113)125-59-50-108(48-57-119-7)67-91(70-122-54-13-10-2)128-97(116)105-88-45-29-81(30-46-88)65-79-25-41-87(42-26-79)104-96(115)127-61-52-109(51-60-126-95(114)103-86-35-19-76(20-36-86)62-74-15-31-82(32-16-74)99-72(4)110)68-92(71-123-55-14-11-3)129-98(117)106-89-43-27-80(28-44-89)63-75-17-33-83(34-18-75)100-73(5)111/h15-46,90-92H,9-14,47-71H2,1-8H3,(H,99,110)(H,100,111)(H,101,112)(H,102,113)(H,103,114)(H,104,115)(H,105,116)(H,106,117).
What are the key properties of 2-[[2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]-3-butoxypropyl]-[2-[[4-[[4-[[1-butoxy-3-[2-[[4-[[4-[2-[(3-butoxy-2-methoxypropyl)-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl-(2-methoxyethyl)amino]propan-2-yl]oxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl]amino]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate?
2-[[2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]-3-butoxypropyl]-[2-[[4-[[4-[[1-butoxy-3-[2-[[4-[[4-[2-[(3-butoxy-2-methoxypropyl)-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl-(2-methoxyethyl)amino]propan-2-yl]oxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl]amino]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate has a molecular weight of 1781.17 g/mol, XLogP of 16.76, 58 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-[(4-acetamidophenyl)methyl]phenyl]carbamoyloxy]-3-butoxypropyl]-[2-[[4-[[4-[[1-butoxy-3-[2-[[4-[[4-[2-[(3-butoxy-2-methoxypropyl)-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl-(2-methoxyethyl)amino]propan-2-yl]oxycarbonylamino]phenyl]methyl]phenyl]carbamoyloxy]ethyl]amino]ethyl N-[4-[(4-acetamidophenyl)methyl]phenyl]carbamate is sourced from PubChem (CID 59812272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).