5-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C45H37F2N3O16 — CID 46869036

IUPAC5-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(CNC(=O)c3ccc(-c4c5cc(F)c(=O)cc-5oc5cc(O)c(F)cc45)c(C(=O)O)c3)ccc2N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C45H37F2N3O16/c1-22-2-6-31(49(18-39(53)54)19-40(55)56)37(10-22)64-8-9-65-38-11-23(3-7-32(38)50(20-41(57)58)21-42(59)60)17-48-44(61)24-4-5-25(26(12-24)45(62)63)43-27-13-29(46)33(51)15-35(27)66-36-16-34(52)30(47)14-28(36)43/h2-7,10-16,51H,8-9,17-21H2,1H3,(H,48,61)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,62,63)
InChIKeyWQMNOPPWBQHKDY-UHFFFAOYSA-N
MW913.79 g/mol
LogP4.89
Rot. Bonds20

About 5-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 46869036) has the molecular formula C45H37F2N3O16 and a molecular weight of 913.79 g/mol. Its IUPAC name is 5-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID46869036
Molecular FormulaC45H37F2N3O16
Molecular Weight913.79 g/mol
Exact Mass913.21
IUPAC Name5-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(CNC(=O)c3ccc(-c4c5cc(F)c(=O)cc-5oc5cc(O)c(F)cc45)c(C(=O)O)c3)ccc2N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C45H37F2N3O16/c1-22-2-6-31(49(18-39(53)54)19-40(55)56)37(10-22)64-8-9-65-38-11-23(3-7-32(38)50(20-41(57)58)21-42(59)60)17-48-44(61)24-4-5-25(26(12-24)45(62)63)43-27-13-29(46)33(51)15-35(27)66-36-16-34(52)30(47)14-28(36)43/h2-7,10-16,51H,8-9,17-21H2,1H3,(H,48,61)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,62,63)
InChIKeyWQMNOPPWBQHKDY-UHFFFAOYSA-N
XLogP4.89
TPSA290.98 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.79
LogP ≤ 54.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxo-10H-anthracen-9-yl)benzoic acid
CID 56643714
5-[bis(carboxymethyl)amino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-hydroxybenzoic acid
CID 88904003
2-[2-[2-[2-[bis(carboxymethyl)amino]-5-nitrophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid
CID 25058175
5-[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 163860074
5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne
CID 143639076
4-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]phenyl]carbamoyl]-2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 166140386
methyl 2-[2-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]-4-[2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-2-oxoethyl]phenoxy]ethoxy]-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 59831260
5-[8-[4-[[8-benzyl-3-hydroxy-6-(4-hydroxyphenyl)imidazo[1,2-a]pyrazin-2-yl]methyl]-2-fluorophenoxy]octylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 147902825
4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]benzoic acid
CID 67817401
2-[N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2-[[(1-hydroxy-3-oxobutan-2-yl)amino]methyl]anilino]acetic acid
CID 59385709
2-[2-[2-[3-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid
CID 3654105
2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyl]benzoic acid
CID 25229603

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 46869036) is 5-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Cc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(CNC(=O)c3ccc(-c4c5cc(F)c(=O)cc-5oc5cc(O)c(F)cc45)c(C(=O)O)c3)ccc2N(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 5-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is WQMNOPPWBQHKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37F2N3O16/c1-22-2-6-31(49(18-39(53)54)19-40(55)56)37(10-22)64-8-9-65-38-11-23(3-7-32(38)50(20-41(57)58)21-42(59)60)17-48-44(61)24-4-5-25(26(12-24)45(62)63)43-27-13-29(46)33(51)15-35(27)66-36-16-34(52)30(47)14-28(36)43/h2-7,10-16,51H,8-9,17-21H2,1H3,(H,48,61)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,62,63).
What are the key properties of 5-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 913.79 g/mol, XLogP of 4.89, 20 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 46869036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).