bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]carbamate;ethyl carbamate

C56H74N4O16 — CID 172751683

IUPACbis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]carbamate;ethyl carbamate
SMILESCC(C)(O)C(=O)c1ccc(C(OC(=O)NCCCCCCNC(=O)OC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)cc1.CCOC(N)=O.CCOC(N)=O
InChIInChI=1S/C50H60N2O12.2C3H7NO2/c1-47(2,59)41(53)35-21-13-31(14-22-35)39(32-15-23-36(24-16-32)42(54)48(3,4)60)63-45(57)51-29-11-9-10-12-30-52-46(58)64-40(33-17-25-37(26-18-33)43(55)49(5,6)61)34-19-27-38(28-20-34)44(56)50(7,8)62;2*1-2-6-3(4)5/h13-28,39-40,59-62H,9-12,29-30H2,1-8H3,(H,51,57)(H,52,58);2*2H2,1H3,(H2,4,5)
InChIKeyKLOOCPWEHAIJNQ-UHFFFAOYSA-N
MW1059.22 g/mol
LogP7.60
Rot. Bonds23

About bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]carbamate;ethyl carbamate

bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]carbamate;ethyl carbamate (PubChem CID 172751683) has the molecular formula C56H74N4O16 and a molecular weight of 1059.22 g/mol. Its IUPAC name is bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]carbamate;ethyl carbamate.

Molecular Properties

Compound Namebis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]carbamate;ethyl carbamate
PubChem CID172751683
Molecular FormulaC56H74N4O16
Molecular Weight1059.22 g/mol
Exact Mass1058.51
IUPAC Namebis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]carbamate;ethyl carbamate
SMILESCC(C)(O)C(=O)c1ccc(C(OC(=O)NCCCCCCNC(=O)OC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)cc1.CCOC(N)=O.CCOC(N)=O
InChIInChI=1S/C50H60N2O12.2C3H7NO2/c1-47(2,59)41(53)35-21-13-31(14-22-35)39(32-15-23-36(24-16-32)42(54)48(3,4)60)63-45(57)51-29-11-9-10-12-30-52-46(58)64-40(33-17-25-37(26-18-33)43(55)49(5,6)61)34-19-27-38(28-20-34)44(56)50(7,8)62;2*1-2-6-3(4)5/h13-28,39-40,59-62H,9-12,29-30H2,1-8H3,(H,51,57)(H,52,58);2*2H2,1H3,(H2,4,5)
InChIKeyKLOOCPWEHAIJNQ-UHFFFAOYSA-N
XLogP7.60
TPSA330.50 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001059.22
LogP ≤ 57.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]carbamate;ethyl carbamate?
The IUPAC name of bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]carbamate;ethyl carbamate (CID 172751683) is bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]carbamate;ethyl carbamate.
What is the SMILES notation for bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]carbamate;ethyl carbamate?
The canonical SMILES for bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]carbamate;ethyl carbamate is CC(C)(O)C(=O)c1ccc(C(OC(=O)NCCCCCCNC(=O)OC(c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)c2ccc(C(=O)C(C)(C)O)cc2)cc1.CCOC(N)=O.CCOC(N)=O.
What is the InChIKey of bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]carbamate;ethyl carbamate?
The InChIKey is KLOOCPWEHAIJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60N2O12.2C3H7NO2/c1-47(2,59)41(53)35-21-13-31(14-22-35)39(32-15-23-36(24-16-32)42(54)48(3,4)60)63-45(57)51-29-11-9-10-12-30-52-46(58)64-40(33-17-25-37(26-18-33)43(55)49(5,6)61)34-19-27-38(28-20-34)44(56)50(7,8)62;2*1-2-6-3(4)5/h13-28,39-40,59-62H,9-12,29-30H2,1-8H3,(H,51,57)(H,52,58);2*2H2,1H3,(H2,4,5).
What are the key properties of bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]carbamate;ethyl carbamate?
bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]carbamate;ethyl carbamate has a molecular weight of 1059.22 g/mol, XLogP of 7.60, 23 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl N-[6-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxycarbonylamino]hexyl]carbamate;ethyl carbamate is sourced from PubChem (CID 172751683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).