(2S)-1-[(2S)-2-[[4-(benzenesulfonylcarbamoylamino)benzoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

C36H40N6O8S — CID 11765406

IUPAC(2S)-1-[(2S)-2-[[4-(benzenesulfonylcarbamoylamino)benzoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C36H40N6O8S/c1-21(2)29(31(43)34-38-26-13-8-9-15-28(26)50-34)39-33(45)27-14-10-20-42(27)35(46)30(22(3)4)40-32(44)23-16-18-24(19-17-23)37-36(47)41-51(48,49)25-11-6-5-7-12-25/h5-9,11-13,15-19,21-22,27,29-30H,10,14,20H2,1-4H3,(H,39,45)(H,40,44)(H2,37,41,47)/t27-,29-,30-/m0/s1
InChIKeyMKKNBLPTPMOOKE-BKHJTQGXSA-N
MW716.82 g/mol
LogP4.11
Rot. Bonds12

About (2S)-1-[(2S)-2-[[4-(benzenesulfonylcarbamoylamino)benzoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[4-(benzenesulfonylcarbamoylamino)benzoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 11765406) has the molecular formula C36H40N6O8S and a molecular weight of 716.82 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[4-(benzenesulfonylcarbamoylamino)benzoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[4-(benzenesulfonylcarbamoylamino)benzoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
PubChem CID11765406
Molecular FormulaC36H40N6O8S
Molecular Weight716.82 g/mol
Exact Mass716.26
IUPAC Name(2S)-1-[(2S)-2-[[4-(benzenesulfonylcarbamoylamino)benzoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIInChI=1S/C36H40N6O8S/c1-21(2)29(31(43)34-38-26-13-8-9-15-28(26)50-34)39-33(45)27-14-10-20-42(27)35(46)30(22(3)4)40-32(44)23-16-18-24(19-17-23)37-36(47)41-51(48,49)25-11-6-5-7-12-25/h5-9,11-13,15-19,21-22,27,29-30H,10,14,20H2,1-4H3,(H,39,45)(H,40,44)(H2,37,41,47)/t27-,29-,30-/m0/s1
InChIKeyMKKNBLPTPMOOKE-BKHJTQGXSA-N
XLogP4.11
TPSA196.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.82
LogP ≤ 54.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-1-[(2S)-2-[[4-(benzenesulfonylcarbamoylamino)benzoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[4-(benzenesulfonylcarbamoylamino)benzoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[4-(benzenesulfonylcarbamoylamino)benzoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide (CID 11765406) is (2S)-1-[(2S)-2-[[4-(benzenesulfonylcarbamoylamino)benzoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[4-(benzenesulfonylcarbamoylamino)benzoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[4-(benzenesulfonylcarbamoylamino)benzoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1)C(C)C)C(=O)c1nc2ccccc2o1.
What is the InChIKey of (2S)-1-[(2S)-2-[[4-(benzenesulfonylcarbamoylamino)benzoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is MKKNBLPTPMOOKE-BKHJTQGXSA-N. The full InChI is InChI=1S/C36H40N6O8S/c1-21(2)29(31(43)34-38-26-13-8-9-15-28(26)50-34)39-33(45)27-14-10-20-42(27)35(46)30(22(3)4)40-32(44)23-16-18-24(19-17-23)37-36(47)41-51(48,49)25-11-6-5-7-12-25/h5-9,11-13,15-19,21-22,27,29-30H,10,14,20H2,1-4H3,(H,39,45)(H,40,44)(H2,37,41,47)/t27-,29-,30-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[4-(benzenesulfonylcarbamoylamino)benzoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[4-(benzenesulfonylcarbamoylamino)benzoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 716.82 g/mol, XLogP of 4.11, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[4-(benzenesulfonylcarbamoylamino)benzoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-(1,3-benzoxazol-2-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11765406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).