4-[8-(4-carboxyphenyl)-4,11-bis[4-(oxocarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzoic acid

C38H38N6O8 — CID 134557608

IUPAC4-[8-(4-carboxyphenyl)-4,11-bis[4-(oxocarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzoic acid
SMILESO=NC(=O)c1ccc(N2CCCN(c3ccc(C(=O)O)cc3)CCN(c3ccc(C(=O)N=O)cc3)CCCN(c3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C38H38N6O8/c45-35(39-51)27-3-11-31(12-4-27)41-19-1-21-43(33-15-7-29(8-16-33)37(47)48)25-24-42(32-13-5-28(6-14-32)36(46)40-52)20-2-22-44(26-23-41)34-17-9-30(10-18-34)38(49)50/h3-18H,1-2,19-26H2,(H,47,48)(H,49,50)
InChIKeyWATWAHBXZLUJJU-UHFFFAOYSA-N
MW706.76 g/mol
LogP6.02
Rot. Bonds8

About 4-[8-(4-carboxyphenyl)-4,11-bis[4-(oxocarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzoic acid

4-[8-(4-carboxyphenyl)-4,11-bis[4-(oxocarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzoic acid (PubChem CID 134557608) has the molecular formula C38H38N6O8 and a molecular weight of 706.76 g/mol. Its IUPAC name is 4-[8-(4-carboxyphenyl)-4,11-bis[4-(oxocarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-(4-carboxyphenyl)-4,11-bis[4-(oxocarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzoic acid
PubChem CID134557608
Molecular FormulaC38H38N6O8
Molecular Weight706.76 g/mol
Exact Mass706.28
IUPAC Name4-[8-(4-carboxyphenyl)-4,11-bis[4-(oxocarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzoic acid
SMILESO=NC(=O)c1ccc(N2CCCN(c3ccc(C(=O)O)cc3)CCN(c3ccc(C(=O)N=O)cc3)CCCN(c3ccc(C(=O)O)cc3)CC2)cc1
InChIInChI=1S/C38H38N6O8/c45-35(39-51)27-3-11-31(12-4-27)41-19-1-21-43(33-15-7-29(8-16-33)37(47)48)25-24-42(32-13-5-28(6-14-32)36(46)40-52)20-2-22-44(26-23-41)34-17-9-30(10-18-34)38(49)50/h3-18H,1-2,19-26H2,(H,47,48)(H,49,50)
InChIKeyWATWAHBXZLUJJU-UHFFFAOYSA-N
XLogP6.02
TPSA180.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.76
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-carboxyphenyl)-4,11-bis[4-(oxocarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzoic acid?
The IUPAC name of 4-[8-(4-carboxyphenyl)-4,11-bis[4-(oxocarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzoic acid (CID 134557608) is 4-[8-(4-carboxyphenyl)-4,11-bis[4-(oxocarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzoic acid.
What is the SMILES notation for 4-[8-(4-carboxyphenyl)-4,11-bis[4-(oxocarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzoic acid?
The canonical SMILES for 4-[8-(4-carboxyphenyl)-4,11-bis[4-(oxocarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzoic acid is O=NC(=O)c1ccc(N2CCCN(c3ccc(C(=O)O)cc3)CCN(c3ccc(C(=O)N=O)cc3)CCCN(c3ccc(C(=O)O)cc3)CC2)cc1.
What is the InChIKey of 4-[8-(4-carboxyphenyl)-4,11-bis[4-(oxocarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzoic acid?
The InChIKey is WATWAHBXZLUJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N6O8/c45-35(39-51)27-3-11-31(12-4-27)41-19-1-21-43(33-15-7-29(8-16-33)37(47)48)25-24-42(32-13-5-28(6-14-32)36(46)40-52)20-2-22-44(26-23-41)34-17-9-30(10-18-34)38(49)50/h3-18H,1-2,19-26H2,(H,47,48)(H,49,50).
What are the key properties of 4-[8-(4-carboxyphenyl)-4,11-bis[4-(oxocarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzoic acid?
4-[8-(4-carboxyphenyl)-4,11-bis[4-(oxocarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzoic acid has a molecular weight of 706.76 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-carboxyphenyl)-4,11-bis[4-(oxocarbamoyl)phenyl]-1,4,8,11-tetrazacyclotetradec-1-yl]benzoic acid is sourced from PubChem (CID 134557608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).