7-[(1S)-1-[5-[[(2-aminoacetyl)amino]methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid

C25H25FN4O7S — CID 171715912

IUPAC7-[(1S)-1-[5-[[(2-aminoacetyl)amino]methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
SMILESC[C@@H](c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)n1cc(CNC(=O)CN)oc1=O
InChIInChI=1S/C25H25FN4O7S/c1-13(30-11-16(37-25(30)34)10-28-20(31)9-27)17-4-3-5-18-21(23(24(32)33)29-22(17)18)14-6-7-15(19(26)8-14)12-38(2,35)36/h3-8,11,13,29H,9-10,12,27H2,1-2H3,(H,28,31)(H,32,33)/t13-/m0/s1
InChIKeyMBXAHTKBOLIGDQ-ZDUSSCGKSA-N
MW544.56 g/mol
LogP2.16
Rot. Bonds9

About 7-[(1S)-1-[5-[[(2-aminoacetyl)amino]methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid

7-[(1S)-1-[5-[[(2-aminoacetyl)amino]methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (PubChem CID 171715912) has the molecular formula C25H25FN4O7S and a molecular weight of 544.56 g/mol. Its IUPAC name is 7-[(1S)-1-[5-[[(2-aminoacetyl)amino]methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[(1S)-1-[5-[[(2-aminoacetyl)amino]methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
PubChem CID171715912
Molecular FormulaC25H25FN4O7S
Molecular Weight544.56 g/mol
Exact Mass544.14
IUPAC Name7-[(1S)-1-[5-[[(2-aminoacetyl)amino]methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid
SMILESC[C@@H](c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)n1cc(CNC(=O)CN)oc1=O
InChIInChI=1S/C25H25FN4O7S/c1-13(30-11-16(37-25(30)34)10-28-20(31)9-27)17-4-3-5-18-21(23(24(32)33)29-22(17)18)14-6-7-15(19(26)8-14)12-38(2,35)36/h3-8,11,13,29H,9-10,12,27H2,1-2H3,(H,28,31)(H,32,33)/t13-/m0/s1
InChIKeyMBXAHTKBOLIGDQ-ZDUSSCGKSA-N
XLogP2.16
TPSA177.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 7-[(1S)-1-[5-[[(2-aminoacetyl)amino]methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-1-[5-[[(2-aminoacetyl)amino]methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 7-[(1S)-1-[5-[[(2-aminoacetyl)amino]methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid (CID 171715912) is 7-[(1S)-1-[5-[[(2-aminoacetyl)amino]methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-[(1S)-1-[5-[[(2-aminoacetyl)amino]methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-[(1S)-1-[5-[[(2-aminoacetyl)amino]methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid is C[C@@H](c1cccc2c(-c3ccc(CS(C)(=O)=O)c(F)c3)c(C(=O)O)[nH]c12)n1cc(CNC(=O)CN)oc1=O.
What is the InChIKey of 7-[(1S)-1-[5-[[(2-aminoacetyl)amino]methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
The InChIKey is MBXAHTKBOLIGDQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H25FN4O7S/c1-13(30-11-16(37-25(30)34)10-28-20(31)9-27)17-4-3-5-18-21(23(24(32)33)29-22(17)18)14-6-7-15(19(26)8-14)12-38(2,35)36/h3-8,11,13,29H,9-10,12,27H2,1-2H3,(H,28,31)(H,32,33)/t13-/m0/s1.
What are the key properties of 7-[(1S)-1-[5-[[(2-aminoacetyl)amino]methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid?
7-[(1S)-1-[5-[[(2-aminoacetyl)amino]methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid has a molecular weight of 544.56 g/mol, XLogP of 2.16, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S)-1-[5-[[(2-aminoacetyl)amino]methyl]-2-oxo-1,3-oxazol-3-yl]ethyl]-3-[3-fluoro-4-(methylsulfonylmethyl)phenyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 171715912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).