2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-(2-methylsulfonylethylamino)-3-oxopropyl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid

C27H31N5O10S — CID 118292733

IUPAC2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-(2-methylsulfonylethylamino)-3-oxopropyl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid
SMILESCS(=O)(=O)CCNC(=O)CCc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1C1=NOC(CC(=O)O)(CC(=O)O)C1
InChIInChI=1S/C27H31N5O10S/c1-43(39,40)11-10-30-22(33)9-5-16-4-8-19(41-25(38)17-2-6-18(7-3-17)31-26(28)29)12-20(16)21-13-27(42-32-21,14-23(34)35)15-24(36)37/h2-4,6-8,12H,5,9-11,13-15H2,1H3,(H,30,33)(H,34,35)(H,36,37)(H4,28,29,31)
InChIKeySHXLBMXBILPAMD-UHFFFAOYSA-N
MW617.64 g/mol
LogP0.72
Rot. Bonds14

About 2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-(2-methylsulfonylethylamino)-3-oxopropyl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid

2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-(2-methylsulfonylethylamino)-3-oxopropyl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid (PubChem CID 118292733) has the molecular formula C27H31N5O10S and a molecular weight of 617.64 g/mol. Its IUPAC name is 2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-(2-methylsulfonylethylamino)-3-oxopropyl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-(2-methylsulfonylethylamino)-3-oxopropyl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid
PubChem CID118292733
Molecular FormulaC27H31N5O10S
Molecular Weight617.64 g/mol
Exact Mass617.18
IUPAC Name2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-(2-methylsulfonylethylamino)-3-oxopropyl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid
SMILESCS(=O)(=O)CCNC(=O)CCc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1C1=NOC(CC(=O)O)(CC(=O)O)C1
InChIInChI=1S/C27H31N5O10S/c1-43(39,40)11-10-30-22(33)9-5-16-4-8-19(41-25(38)17-2-6-18(7-3-17)31-26(28)29)12-20(16)21-13-27(42-32-21,14-23(34)35)15-24(36)37/h2-4,6-8,12H,5,9-11,13-15H2,1H3,(H,30,33)(H,34,35)(H,36,37)(H4,28,29,31)
InChIKeySHXLBMXBILPAMD-UHFFFAOYSA-N
XLogP0.72
TPSA250.13 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.64
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-(2-methylsulfonylethylamino)-3-oxopropyl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-(2-methylsulfonylethylamino)-3-oxopropyl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-(2-methylsulfonylethylamino)-3-oxopropyl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid (CID 118292733) is 2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-(2-methylsulfonylethylamino)-3-oxopropyl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-(2-methylsulfonylethylamino)-3-oxopropyl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-(2-methylsulfonylethylamino)-3-oxopropyl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid is CS(=O)(=O)CCNC(=O)CCc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1C1=NOC(CC(=O)O)(CC(=O)O)C1.
What is the InChIKey of 2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-(2-methylsulfonylethylamino)-3-oxopropyl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid?
The InChIKey is SHXLBMXBILPAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O10S/c1-43(39,40)11-10-30-22(33)9-5-16-4-8-19(41-25(38)17-2-6-18(7-3-17)31-26(28)29)12-20(16)21-13-27(42-32-21,14-23(34)35)15-24(36)37/h2-4,6-8,12H,5,9-11,13-15H2,1H3,(H,30,33)(H,34,35)(H,36,37)(H4,28,29,31).
What are the key properties of 2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-(2-methylsulfonylethylamino)-3-oxopropyl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid?
2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-(2-methylsulfonylethylamino)-3-oxopropyl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid has a molecular weight of 617.64 g/mol, XLogP of 0.72, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(carboxymethyl)-3-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-(2-methylsulfonylethylamino)-3-oxopropyl]phenyl]-4H-1,2-oxazol-5-yl]acetic acid is sourced from PubChem (CID 118292733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).