(2,5-dihydroxypyrrol-1-yl) 4-[[8-[[4-(2,5-dihydroxypyrrol-1-yl)oxycarbonylphenyl]methyl]-4,11-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzoate

C38H40F6N6O10 — CID 90747165

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[[8-[[4-(2,5-dihydroxypyrrol-1-yl)oxycarbonylphenyl]methyl]-4,11-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzoate
SMILESO=C(On1c(O)ccc1O)c1ccc(CN2CCCN(C(=O)C(F)(F)F)CCN(Cc3ccc(C(=O)On4c(O)ccc4O)cc3)CCCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C38H40F6N6O10/c39-37(40,41)35(57)47-17-1-15-45(23-25-3-7-27(8-4-25)33(55)59-49-29(51)11-12-30(49)52)19-22-48(36(58)38(42,43)44)18-2-16-46(20-21-47)24-26-5-9-28(10-6-26)34(56)60-50-31(53)13-14-32(50)54/h3-14,51-54H,1-2,15-24H2
InChIKeyWNPMIABNXNNLTE-UHFFFAOYSA-N
MW854.76 g/mol
LogP3.53
Rot. Bonds8

About (2,5-dihydroxypyrrol-1-yl) 4-[[8-[[4-(2,5-dihydroxypyrrol-1-yl)oxycarbonylphenyl]methyl]-4,11-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzoate

(2,5-dihydroxypyrrol-1-yl) 4-[[8-[[4-(2,5-dihydroxypyrrol-1-yl)oxycarbonylphenyl]methyl]-4,11-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzoate (PubChem CID 90747165) has the molecular formula C38H40F6N6O10 and a molecular weight of 854.76 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[[8-[[4-(2,5-dihydroxypyrrol-1-yl)oxycarbonylphenyl]methyl]-4,11-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[[8-[[4-(2,5-dihydroxypyrrol-1-yl)oxycarbonylphenyl]methyl]-4,11-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzoate
PubChem CID90747165
Molecular FormulaC38H40F6N6O10
Molecular Weight854.76 g/mol
Exact Mass854.27
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[[8-[[4-(2,5-dihydroxypyrrol-1-yl)oxycarbonylphenyl]methyl]-4,11-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzoate
SMILESO=C(On1c(O)ccc1O)c1ccc(CN2CCCN(C(=O)C(F)(F)F)CCN(Cc3ccc(C(=O)On4c(O)ccc4O)cc3)CCCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C38H40F6N6O10/c39-37(40,41)35(57)47-17-1-15-45(23-25-3-7-27(8-4-25)33(55)59-49-29(51)11-12-30(49)52)19-22-48(36(58)38(42,43)44)18-2-16-46(20-21-47)24-26-5-9-28(10-6-26)34(56)60-50-31(53)13-14-32(50)54/h3-14,51-54H,1-2,15-24H2
InChIKeyWNPMIABNXNNLTE-UHFFFAOYSA-N
XLogP3.53
TPSA190.48 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.76
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze (2,5-dihydroxypyrrol-1-yl) 4-[[8-[[4-(2,5-dihydroxypyrrol-1-yl)oxycarbonylphenyl]methyl]-4,11-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[8-[[4-(2,5-dihydroxypyrrol-1-yl)oxycarbonylphenyl]methyl]-4,11-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[8-[[4-(2,5-dihydroxypyrrol-1-yl)oxycarbonylphenyl]methyl]-4,11-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzoate (CID 90747165) is (2,5-dihydroxypyrrol-1-yl) 4-[[8-[[4-(2,5-dihydroxypyrrol-1-yl)oxycarbonylphenyl]methyl]-4,11-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[[8-[[4-(2,5-dihydroxypyrrol-1-yl)oxycarbonylphenyl]methyl]-4,11-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[[8-[[4-(2,5-dihydroxypyrrol-1-yl)oxycarbonylphenyl]methyl]-4,11-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzoate is O=C(On1c(O)ccc1O)c1ccc(CN2CCCN(C(=O)C(F)(F)F)CCN(Cc3ccc(C(=O)On4c(O)ccc4O)cc3)CCCN(C(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[[8-[[4-(2,5-dihydroxypyrrol-1-yl)oxycarbonylphenyl]methyl]-4,11-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzoate?
The InChIKey is WNPMIABNXNNLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F6N6O10/c39-37(40,41)35(57)47-17-1-15-45(23-25-3-7-27(8-4-25)33(55)59-49-29(51)11-12-30(49)52)19-22-48(36(58)38(42,43)44)18-2-16-46(20-21-47)24-26-5-9-28(10-6-26)34(56)60-50-31(53)13-14-32(50)54/h3-14,51-54H,1-2,15-24H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[[8-[[4-(2,5-dihydroxypyrrol-1-yl)oxycarbonylphenyl]methyl]-4,11-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzoate?
(2,5-dihydroxypyrrol-1-yl) 4-[[8-[[4-(2,5-dihydroxypyrrol-1-yl)oxycarbonylphenyl]methyl]-4,11-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzoate has a molecular weight of 854.76 g/mol, XLogP of 3.53, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[[8-[[4-(2,5-dihydroxypyrrol-1-yl)oxycarbonylphenyl]methyl]-4,11-bis(2,2,2-trifluoroacetyl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]benzoate is sourced from PubChem (CID 90747165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).