5-[[3-[3-carboxy-4-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid

C39H32Cl2N4O9S — CID 170354551

IUPAC5-[[3-[3-carboxy-4-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid
SMILESO=C(NCc1ccc(Cl)cc1)C(=O)Nc1ccc(OC2CN(Cc3ccc(NS(=O)(=O)c4ccc(-c5ccc(Cl)cc5)cc4)c(C(=O)O)c3)C2)cc1C(=O)O
InChIInChI=1S/C39H32Cl2N4O9S/c40-27-8-1-23(2-9-27)19-42-36(46)37(47)43-34-16-12-29(18-33(34)39(50)51)54-30-21-45(22-30)20-24-3-15-35(32(17-24)38(48)49)44-55(52,53)31-13-6-26(7-14-31)25-4-10-28(41)11-5-25/h1-18,30,44H,19-22H2,(H,42,46)(H,43,47)(H,48,49)(H,50,51)
InChIKeyXXRRLTWPLFGJAP-UHFFFAOYSA-N
MW803.68 g/mol
LogP6.38
Rot. Bonds13

About 5-[[3-[3-carboxy-4-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid

5-[[3-[3-carboxy-4-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid (PubChem CID 170354551) has the molecular formula C39H32Cl2N4O9S and a molecular weight of 803.68 g/mol. Its IUPAC name is 5-[[3-[3-carboxy-4-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name5-[[3-[3-carboxy-4-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid
PubChem CID170354551
Molecular FormulaC39H32Cl2N4O9S
Molecular Weight803.68 g/mol
Exact Mass802.13
IUPAC Name5-[[3-[3-carboxy-4-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid
SMILESO=C(NCc1ccc(Cl)cc1)C(=O)Nc1ccc(OC2CN(Cc3ccc(NS(=O)(=O)c4ccc(-c5ccc(Cl)cc5)cc4)c(C(=O)O)c3)C2)cc1C(=O)O
InChIInChI=1S/C39H32Cl2N4O9S/c40-27-8-1-23(2-9-27)19-42-36(46)37(47)43-34-16-12-29(18-33(34)39(50)51)54-30-21-45(22-30)20-24-3-15-35(32(17-24)38(48)49)44-55(52,53)31-13-6-26(7-14-31)25-4-10-28(41)11-5-25/h1-18,30,44H,19-22H2,(H,42,46)(H,43,47)(H,48,49)(H,50,51)
InChIKeyXXRRLTWPLFGJAP-UHFFFAOYSA-N
XLogP6.38
TPSA191.44 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.68
LogP ≤ 56.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-carboxy-4-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 5-[[3-[3-carboxy-4-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid (CID 170354551) is 5-[[3-[3-carboxy-4-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 5-[[3-[3-carboxy-4-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 5-[[3-[3-carboxy-4-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid is O=C(NCc1ccc(Cl)cc1)C(=O)Nc1ccc(OC2CN(Cc3ccc(NS(=O)(=O)c4ccc(-c5ccc(Cl)cc5)cc4)c(C(=O)O)c3)C2)cc1C(=O)O.
What is the InChIKey of 5-[[3-[3-carboxy-4-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid?
The InChIKey is XXRRLTWPLFGJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32Cl2N4O9S/c40-27-8-1-23(2-9-27)19-42-36(46)37(47)43-34-16-12-29(18-33(34)39(50)51)54-30-21-45(22-30)20-24-3-15-35(32(17-24)38(48)49)44-55(52,53)31-13-6-26(7-14-31)25-4-10-28(41)11-5-25/h1-18,30,44H,19-22H2,(H,42,46)(H,43,47)(H,48,49)(H,50,51).
What are the key properties of 5-[[3-[3-carboxy-4-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid?
5-[[3-[3-carboxy-4-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid has a molecular weight of 803.68 g/mol, XLogP of 6.38, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[3-carboxy-4-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]phenoxy]azetidin-1-yl]methyl]-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 170354551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).