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

C46H39F2N3O15 — CID 56643714

IUPAC5-[[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
SMILESCc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(CNC(=O)c3ccc(C4=C5C=C(F)C(=O)C=C5Cc5cc(O)c(F)cc54)c(C(=O)O)c3)ccc2N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C46H39F2N3O15/c1-23-2-6-34(50(19-40(54)55)20-41(56)57)38(10-23)65-8-9-66-39-11-24(3-7-35(39)51(21-42(58)59)22-43(60)61)18-49-45(62)25-4-5-28(31(13-25)46(63)64)44-29-16-32(47)36(52)14-26(29)12-27-15-37(53)33(48)17-30(27)44/h2-7,10-11,13-17,52H,8-9,12,18-22H2,1H3,(H,49,62)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,63,64)
InChIKeyQTEDDPMIETVVPL-UHFFFAOYSA-N
MW911.82 g/mol
LogP4.60
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-oxo-10H-anthracen-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-oxo-10H-anthracen-9-yl)benzoic acid (PubChem CID 56643714) has the molecular formula C46H39F2N3O15 and a molecular weight of 911.82 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-oxo-10H-anthracen-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-oxo-10H-anthracen-9-yl)benzoic acid
PubChem CID56643714
Molecular FormulaC46H39F2N3O15
Molecular Weight911.82 g/mol
Exact Mass911.23
IUPAC Name5-[[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
SMILESCc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(CNC(=O)c3ccc(C4=C5C=C(F)C(=O)C=C5Cc5cc(O)c(F)cc54)c(C(=O)O)c3)ccc2N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C46H39F2N3O15/c1-23-2-6-34(50(19-40(54)55)20-41(56)57)38(10-23)65-8-9-66-39-11-24(3-7-35(39)51(21-42(58)59)22-43(60)61)18-49-45(62)25-4-5-28(31(13-25)46(63)64)44-29-16-32(47)36(52)14-26(29)12-27-15-37(53)33(48)17-30(27)44/h2-7,10-11,13-17,52H,8-9,12,18-22H2,1H3,(H,49,62)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,63,64)
InChIKeyQTEDDPMIETVVPL-UHFFFAOYSA-N
XLogP4.60
TPSA277.84 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.82
LogP ≤ 54.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-oxo-10H-anthracen-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-oxo-10H-anthracen-9-yl)benzoic acid (CID 56643714) is 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.
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-oxo-10H-anthracen-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-oxo-10H-anthracen-9-yl)benzoic acid is Cc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(CNC(=O)c3ccc(C4=C5C=C(F)C(=O)C=C5Cc5cc(O)c(F)cc54)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-oxo-10H-anthracen-9-yl)benzoic acid?
The InChIKey is QTEDDPMIETVVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39F2N3O15/c1-23-2-6-34(50(19-40(54)55)20-41(56)57)38(10-23)65-8-9-66-39-11-24(3-7-35(39)51(21-42(58)59)22-43(60)61)18-49-45(62)25-4-5-28(31(13-25)46(63)64)44-29-16-32(47)36(52)14-26(29)12-27-15-37(53)33(48)17-30(27)44/h2-7,10-11,13-17,52H,8-9,12,18-22H2,1H3,(H,49,62)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,63,64).
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-oxo-10H-anthracen-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-oxo-10H-anthracen-9-yl)benzoic acid has a molecular weight of 911.82 g/mol, XLogP of 4.60, 20 rotatable bonds, 7 hydrogen bond donors, and 12 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-oxo-10H-anthracen-9-yl)benzoic acid is sourced from PubChem (CID 56643714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).