1-[1-[1-[2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl N-[4-[[4-[2-[3-[[2,2-dimethyl-3-(methylamino)-3-oxopropanoyl]amino]propyl-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate

C56H78N6O12 — CID 58419109

IUPAC1-[1-[1-[2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl N-[4-[[4-[2-[3-[[2,2-dimethyl-3-(methylamino)-3-oxopropanoyl]amino]propyl-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCNC(=O)C(C)(C)C(=O)NCCCN(CCOC)CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OC(C)COC(C)COC(C)COCC(C)OC(=O)Nc3ccc(Cc4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C56H78N6O12/c1-39-11-13-44(14-12-39)33-45-17-23-49(24-18-45)60-54(66)73-42(4)36-69-35-40(2)71-37-41(3)72-38-43(5)74-55(67)61-50-25-19-47(20-26-50)34-46-15-21-48(22-16-46)59-53(65)70-32-30-62(29-31-68-9)28-10-27-58-52(64)56(6,7)51(63)57-8/h11-26,40-43H,10,27-38H2,1-9H3,(H,57,63)(H,58,64)(H,59,65)(H,60,66)(H,61,67)
InChIKeyMUCSDFQMXVJBOK-UHFFFAOYSA-N
MW1027.27 g/mol
LogP8.35
Rot. Bonds31

About 1-[1-[1-[2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl N-[4-[[4-[2-[3-[[2,2-dimethyl-3-(methylamino)-3-oxopropanoyl]amino]propyl-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate

1-[1-[1-[2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl N-[4-[[4-[2-[3-[[2,2-dimethyl-3-(methylamino)-3-oxopropanoyl]amino]propyl-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate (PubChem CID 58419109) has the molecular formula C56H78N6O12 and a molecular weight of 1027.27 g/mol. Its IUPAC name is 1-[1-[1-[2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl N-[4-[[4-[2-[3-[[2,2-dimethyl-3-(methylamino)-3-oxopropanoyl]amino]propyl-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name1-[1-[1-[2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl N-[4-[[4-[2-[3-[[2,2-dimethyl-3-(methylamino)-3-oxopropanoyl]amino]propyl-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
PubChem CID58419109
Molecular FormulaC56H78N6O12
Molecular Weight1027.27 g/mol
Exact Mass1026.57
IUPAC Name1-[1-[1-[2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl N-[4-[[4-[2-[3-[[2,2-dimethyl-3-(methylamino)-3-oxopropanoyl]amino]propyl-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
SMILESCNC(=O)C(C)(C)C(=O)NCCCN(CCOC)CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OC(C)COC(C)COC(C)COCC(C)OC(=O)Nc3ccc(Cc4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C56H78N6O12/c1-39-11-13-44(14-12-39)33-45-17-23-49(24-18-45)60-54(66)73-42(4)36-69-35-40(2)71-37-41(3)72-38-43(5)74-55(67)61-50-25-19-47(20-26-50)34-46-15-21-48(22-16-46)59-53(65)70-32-30-62(29-31-68-9)28-10-27-58-52(64)56(6,7)51(63)57-8/h11-26,40-43H,10,27-38H2,1-9H3,(H,57,63)(H,58,64)(H,59,65)(H,60,66)(H,61,67)
InChIKeyMUCSDFQMXVJBOK-UHFFFAOYSA-N
XLogP8.35
TPSA213.35 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.27
LogP ≤ 58.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[1-[1-[2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl N-[4-[[4-[2-[3-[[2,2-dimethyl-3-(methylamino)-3-oxopropanoyl]amino]propyl-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl N-[4-[[4-[2-[3-[[2,2-dimethyl-3-(methylamino)-3-oxopropanoyl]amino]propyl-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The IUPAC name of 1-[1-[1-[2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl N-[4-[[4-[2-[3-[[2,2-dimethyl-3-(methylamino)-3-oxopropanoyl]amino]propyl-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate (CID 58419109) is 1-[1-[1-[2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl N-[4-[[4-[2-[3-[[2,2-dimethyl-3-(methylamino)-3-oxopropanoyl]amino]propyl-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate.
What is the SMILES notation for 1-[1-[1-[2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl N-[4-[[4-[2-[3-[[2,2-dimethyl-3-(methylamino)-3-oxopropanoyl]amino]propyl-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The canonical SMILES for 1-[1-[1-[2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl N-[4-[[4-[2-[3-[[2,2-dimethyl-3-(methylamino)-3-oxopropanoyl]amino]propyl-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate is CNC(=O)C(C)(C)C(=O)NCCCN(CCOC)CCOC(=O)Nc1ccc(Cc2ccc(NC(=O)OC(C)COC(C)COC(C)COCC(C)OC(=O)Nc3ccc(Cc4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-[1-[1-[2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl N-[4-[[4-[2-[3-[[2,2-dimethyl-3-(methylamino)-3-oxopropanoyl]amino]propyl-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
The InChIKey is MUCSDFQMXVJBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78N6O12/c1-39-11-13-44(14-12-39)33-45-17-23-49(24-18-45)60-54(66)73-42(4)36-69-35-40(2)71-37-41(3)72-38-43(5)74-55(67)61-50-25-19-47(20-26-50)34-46-15-21-48(22-16-46)59-53(65)70-32-30-62(29-31-68-9)28-10-27-58-52(64)56(6,7)51(63)57-8/h11-26,40-43H,10,27-38H2,1-9H3,(H,57,63)(H,58,64)(H,59,65)(H,60,66)(H,61,67).
What are the key properties of 1-[1-[1-[2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl N-[4-[[4-[2-[3-[[2,2-dimethyl-3-(methylamino)-3-oxopropanoyl]amino]propyl-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate?
1-[1-[1-[2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl N-[4-[[4-[2-[3-[[2,2-dimethyl-3-(methylamino)-3-oxopropanoyl]amino]propyl-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate has a molecular weight of 1027.27 g/mol, XLogP of 8.35, 31 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[2-[[4-[(4-methylphenyl)methyl]phenyl]carbamoyloxy]propoxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl N-[4-[[4-[2-[3-[[2,2-dimethyl-3-(methylamino)-3-oxopropanoyl]amino]propyl-(2-methoxyethyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate is sourced from PubChem (CID 58419109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).