methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethylsulfonylamino)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate

C32H36F3N5O9S — CID 10055681

IUPACmethyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethylsulfonylamino)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(NS(=O)(=O)C(F)(F)F)cc3)C(C)C)C(C)C)nc2c1
InChIInChI=1S/C32H36F3N5O9S/c1-16(2)24(26(41)29-36-21-15-19(31(45)48-5)10-13-23(21)49-29)37-28(43)22-7-6-14-40(22)30(44)25(17(3)4)38-27(42)18-8-11-20(12-9-18)39-50(46,47)32(33,34)35/h8-13,15-17,22,24-25,39H,6-7,14H2,1-5H3,(H,37,43)(H,38,42)/t22-,24-,25-/m0/s1
InChIKeyGNJDAKHXZKAURI-HVCNVCAESA-N
MW723.73 g/mol
LogP3.64
Rot. Bonds12

About methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethylsulfonylamino)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate

methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethylsulfonylamino)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate (PubChem CID 10055681) has the molecular formula C32H36F3N5O9S and a molecular weight of 723.73 g/mol. Its IUPAC name is methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethylsulfonylamino)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethylsulfonylamino)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate
PubChem CID10055681
Molecular FormulaC32H36F3N5O9S
Molecular Weight723.73 g/mol
Exact Mass723.22
IUPAC Namemethyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethylsulfonylamino)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate
SMILESCOC(=O)c1ccc2oc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(NS(=O)(=O)C(F)(F)F)cc3)C(C)C)C(C)C)nc2c1
InChIInChI=1S/C32H36F3N5O9S/c1-16(2)24(26(41)29-36-21-15-19(31(45)48-5)10-13-23(21)49-29)37-28(43)22-7-6-14-40(22)30(44)25(17(3)4)38-27(42)18-8-11-20(12-9-18)39-50(46,47)32(33,34)35/h8-13,15-17,22,24-25,39H,6-7,14H2,1-5H3,(H,37,43)(H,38,42)/t22-,24-,25-/m0/s1
InChIKeyGNJDAKHXZKAURI-HVCNVCAESA-N
XLogP3.64
TPSA194.08 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500723.73
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethylsulfonylamino)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate 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 methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethylsulfonylamino)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate?
The IUPAC name of methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethylsulfonylamino)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate (CID 10055681) is methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethylsulfonylamino)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethylsulfonylamino)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate?
The canonical SMILES for methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethylsulfonylamino)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate is COC(=O)c1ccc2oc(C(=O)[C@@H](NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)c3ccc(NS(=O)(=O)C(F)(F)F)cc3)C(C)C)C(C)C)nc2c1.
What is the InChIKey of methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethylsulfonylamino)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate?
The InChIKey is GNJDAKHXZKAURI-HVCNVCAESA-N. The full InChI is InChI=1S/C32H36F3N5O9S/c1-16(2)24(26(41)29-36-21-15-19(31(45)48-5)10-13-23(21)49-29)37-28(43)22-7-6-14-40(22)30(44)25(17(3)4)38-27(42)18-8-11-20(12-9-18)39-50(46,47)32(33,34)35/h8-13,15-17,22,24-25,39H,6-7,14H2,1-5H3,(H,37,43)(H,38,42)/t22-,24-,25-/m0/s1.
What are the key properties of methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethylsulfonylamino)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate?
methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethylsulfonylamino)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate has a molecular weight of 723.73 g/mol, XLogP of 3.64, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-3-methyl-2-[[(2S)-1-[(2S)-3-methyl-2-[[4-(trifluoromethylsulfonylamino)benzoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]butanoyl]-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 10055681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).