5-[[5-[[(2S)-1-carboxy-3-oxo-6-phenylhexan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid

C26H26N2O9S2 — CID 5327335

IUPAC5-[[5-[[(2S)-1-carboxy-3-oxo-6-phenylhexan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CCCc1ccccc1
InChIInChI=1S/C26H26N2O9S2/c29-21-11-10-18(13-19(21)26(34)35)39(36,37)27-15-17-9-12-23(38-17)25(33)28-20(14-24(31)32)22(30)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-13,20,27,29H,4,7-8,14-15H2,(H,28,33)(H,31,32)(H,34,35)/t20-/m0/s1
InChIKeyIAZHUZNOJTUKSY-FQEVSTJZSA-N
MW574.63 g/mol
LogP2.80
Rot. Bonds14

About 5-[[5-[[(2S)-1-carboxy-3-oxo-6-phenylhexan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid

5-[[5-[[(2S)-1-carboxy-3-oxo-6-phenylhexan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid (PubChem CID 5327335) has the molecular formula C26H26N2O9S2 and a molecular weight of 574.63 g/mol. Its IUPAC name is 5-[[5-[[(2S)-1-carboxy-3-oxo-6-phenylhexan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[5-[[(2S)-1-carboxy-3-oxo-6-phenylhexan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid
PubChem CID5327335
Molecular FormulaC26H26N2O9S2
Molecular Weight574.63 g/mol
Exact Mass574.11
IUPAC Name5-[[5-[[(2S)-1-carboxy-3-oxo-6-phenylhexan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid
SMILESO=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CCCc1ccccc1
InChIInChI=1S/C26H26N2O9S2/c29-21-11-10-18(13-19(21)26(34)35)39(36,37)27-15-17-9-12-23(38-17)25(33)28-20(14-24(31)32)22(30)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-13,20,27,29H,4,7-8,14-15H2,(H,28,33)(H,31,32)(H,34,35)/t20-/m0/s1
InChIKeyIAZHUZNOJTUKSY-FQEVSTJZSA-N
XLogP2.80
TPSA187.17 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[[(2S)-1-carboxy-3-oxo-6-phenylhexan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[5-[[(2S)-1-carboxy-3-oxo-6-phenylhexan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid (CID 5327335) is 5-[[5-[[(2S)-1-carboxy-3-oxo-6-phenylhexan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[5-[[(2S)-1-carboxy-3-oxo-6-phenylhexan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[5-[[(2S)-1-carboxy-3-oxo-6-phenylhexan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid is O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CCCc1ccccc1.
What is the InChIKey of 5-[[5-[[(2S)-1-carboxy-3-oxo-6-phenylhexan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid?
The InChIKey is IAZHUZNOJTUKSY-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26N2O9S2/c29-21-11-10-18(13-19(21)26(34)35)39(36,37)27-15-17-9-12-23(38-17)25(33)28-20(14-24(31)32)22(30)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,9-13,20,27,29H,4,7-8,14-15H2,(H,28,33)(H,31,32)(H,34,35)/t20-/m0/s1.
What are the key properties of 5-[[5-[[(2S)-1-carboxy-3-oxo-6-phenylhexan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid?
5-[[5-[[(2S)-1-carboxy-3-oxo-6-phenylhexan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid has a molecular weight of 574.63 g/mol, XLogP of 2.80, 14 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[[(2S)-1-carboxy-3-oxo-6-phenylhexan-2-yl]carbamoyl]thiophen-2-yl]methylsulfamoyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 5327335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).