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

C47H43N3O16 — CID 166140386

IUPAC4-[[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
SMILESCCc1cc2c(-c3cc(C(=O)Nc4ccc(N(CC(=O)O)CC(=O)O)c(OCCOc5ccccc5N(CC(=O)O)CC(=O)O)c4)ccc3C(=O)O)c3cc(CC)c(=O)cc-3oc2cc1O
InChIInChI=1S/C47H43N3O16/c1-3-25-15-31-38(19-35(25)51)66-39-20-36(52)26(4-2)16-32(39)45(31)30-17-27(9-11-29(30)47(62)63)46(61)48-28-10-12-34(50(23-43(57)58)24-44(59)60)40(18-28)65-14-13-64-37-8-6-5-7-33(37)49(21-41(53)54)22-42(55)56/h5-12,15-20,51H,3-4,13-14,21-24H2,1-2H3,(H,48,61)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,62,63)
InChIKeyVCRVUTFCVIUKLD-UHFFFAOYSA-N
MW905.87 g/mol
LogP5.75
Rot. Bonds21

About 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

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 (PubChem CID 166140386) has the molecular formula C47H43N3O16 and a molecular weight of 905.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID166140386
Molecular FormulaC47H43N3O16
Molecular Weight905.87 g/mol
Exact Mass905.26
IUPAC Name4-[[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
SMILESCCc1cc2c(-c3cc(C(=O)Nc4ccc(N(CC(=O)O)CC(=O)O)c(OCCOc5ccccc5N(CC(=O)O)CC(=O)O)c4)ccc3C(=O)O)c3cc(CC)c(=O)cc-3oc2cc1O
InChIInChI=1S/C47H43N3O16/c1-3-25-15-31-38(19-35(25)51)66-39-20-36(52)26(4-2)16-32(39)45(31)30-17-27(9-11-29(30)47(62)63)46(61)48-28-10-12-34(50(23-43(57)58)24-44(59)60)40(18-28)65-14-13-64-37-8-6-5-7-33(37)49(21-41(53)54)22-42(55)56/h5-12,15-20,51H,3-4,13-14,21-24H2,1-2H3,(H,48,61)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,62,63)
InChIKeyVCRVUTFCVIUKLD-UHFFFAOYSA-N
XLogP5.75
TPSA290.98 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500905.87
LogP ≤ 55.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[bis(carboxymethyl)amino]-4-cyano-5-(3-hydroxy-6-oxo-2,7-diphenylxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid
CID 90070451
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
2-[3-(azetidin-1-ium-1-ylidene)-6-(azetidin-1-yl)xanthen-9-yl]-5-[[3-[2-[2-[bis(2-methoxy-2-oxoethyl)amino]phenoxy]ethoxy]-4-[ethyl-(2-methoxy-2-oxoethyl)amino]phenyl]carbamoyl]benzoic acid
CID 156625905
2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxocyclopentyl)oxycarbonylbenzoic acid
CID 10186645
5-[bis(carboxymethyl)amino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-hydroxybenzoic acid
CID 88904003
4-(2,7-dibutyl-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;ethane
CID 166140379
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-[[4-[2-[bis(pyridin-2-ylmethyl)amino]ethylamino]phenyl]carbamoyl]-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid
CID 162206720
2-[2-[2-[2-[bis(carboxymethyl)amino]-5-[3-hydroxy-6-oxo-2,7-di(quinolin-4-yl)xanthen-9-yl]phenoxy]ethoxy]ethyl-(carboxymethyl)amino]acetic acid
CID 137256055
2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[[1-(methylamino)-1-oxo-3-phosphonooxypropan-2-yl]carbamoyl]benzoic acid
CID 58978876
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-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)terephthalic acid
CID 70693171

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc2c(-c3cc(C(=O)Nc4ccc(N(CC(=O)O)CC(=O)O)c(OCCOc5ccccc5N(CC(=O)O)CC(=O)O)c4)ccc3C(=O)O)c3cc(CC)c(=O)cc-3oc2cc1O.
What is the InChIKey of 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?
The InChIKey is VCRVUTFCVIUKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43N3O16/c1-3-25-15-31-38(19-35(25)51)66-39-20-36(52)26(4-2)16-32(39)45(31)30-17-27(9-11-29(30)47(62)63)46(61)48-28-10-12-34(50(23-43(57)58)24-44(59)60)40(18-28)65-14-13-64-37-8-6-5-7-33(37)49(21-41(53)54)22-42(55)56/h5-12,15-20,51H,3-4,13-14,21-24H2,1-2H3,(H,48,61)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,62,63).
What are the key properties of 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?
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 has a molecular weight of 905.87 g/mol, XLogP of 5.75, 21 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166140386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).