(2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethylbutanamide

C37H48FN5O5S3 — CID 68542282

IUPAC(2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethylbutanamide
SMILESCSc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)N(C(=O)CNCc3cccc(F)c3)[C@H](C(N)=O)C(C)(C)C)cc2s1
InChIInChI=1S/C37H48FN5O5S3/c1-24(2)22-42(51(47,48)28-15-16-29-32(19-28)50-36(41-29)49-6)23-31(44)30(18-25-11-8-7-9-12-25)43(34(35(39)46)37(3,4)5)33(45)21-40-20-26-13-10-14-27(38)17-26/h7-17,19,24,30-31,34,40,44H,18,20-23H2,1-6H3,(H2,39,46)/t30-,31+,34+/m0/s1
InChIKeyJIYMMOBEFHKHIA-BEJSXWRTSA-N
MW758.02 g/mol
LogP5.29
Rot. Bonds17

About (2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethylbutanamide

(2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethylbutanamide (PubChem CID 68542282) has the molecular formula C37H48FN5O5S3 and a molecular weight of 758.02 g/mol. Its IUPAC name is (2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethylbutanamide
PubChem CID68542282
Molecular FormulaC37H48FN5O5S3
Molecular Weight758.02 g/mol
Exact Mass757.28
IUPAC Name(2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethylbutanamide
SMILESCSc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)N(C(=O)CNCc3cccc(F)c3)[C@H](C(N)=O)C(C)(C)C)cc2s1
InChIInChI=1S/C37H48FN5O5S3/c1-24(2)22-42(51(47,48)28-15-16-29-32(19-28)50-36(41-29)49-6)23-31(44)30(18-25-11-8-7-9-12-25)43(34(35(39)46)37(3,4)5)33(45)21-40-20-26-13-10-14-27(38)17-26/h7-17,19,24,30-31,34,40,44H,18,20-23H2,1-6H3,(H2,39,46)/t30-,31+,34+/m0/s1
InChIKeyJIYMMOBEFHKHIA-BEJSXWRTSA-N
XLogP5.29
TPSA145.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.02
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethylbutanamide with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate
CID 68544315
tert-butyl N-[2-[[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-[(2S,3R)-3-hydroxy-4-[[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2-oxoethyl]-N-[(3-fluorophenyl)methyl]carbamate
CID 87889369
tert-butyl N-[(3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]butan-2-yl]carbamate
CID 142349938
2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 21337029
(2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]amino]-N-[(2S,3R)-3-hydroxy-4-[[4-[(E)-hydroxyiminomethyl]phenyl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
CID 87193381
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-2-(cyclopropylamino)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide;methane
CID 159970171
N-[(2R)-3-[[[2-(benzylamino)acetyl]amino]-(3,3-dimethylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 57085303
3-fluoro-N-[6-[[(2R,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylbenzamide
CID 509658
N-[(2R)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-2-(cyclopropylmethyl)-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 158421648
N-[(2R,3S)-3-[[[2-(benzylamino)acetyl]amino]-(3-methylbutanoyl)amino]-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzodioxole-5-sulfonamide
CID 21335221
2-(4-amino-2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[[2-(methylamino)-1,3-benzothiazol-6-yl]sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
CID 5276466
2-(cyclopropylamino)-N-[(2S,3R)-3-[(3,5-difluorophenyl)methyl]-2-hydroxy-5-oxopentyl]-N-(2-methylpropyl)-1,3-benzothiazole-6-sulfonamide
CID 159909745

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethylbutanamide (CID 68542282) is (2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethylbutanamide is CSc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)N(C(=O)CNCc3cccc(F)c3)[C@H](C(N)=O)C(C)(C)C)cc2s1.
What is the InChIKey of (2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethylbutanamide?
The InChIKey is JIYMMOBEFHKHIA-BEJSXWRTSA-N. The full InChI is InChI=1S/C37H48FN5O5S3/c1-24(2)22-42(51(47,48)28-15-16-29-32(19-28)50-36(41-29)49-6)23-31(44)30(18-25-11-8-7-9-12-25)43(34(35(39)46)37(3,4)5)33(45)21-40-20-26-13-10-14-27(38)17-26/h7-17,19,24,30-31,34,40,44H,18,20-23H2,1-6H3,(H2,39,46)/t30-,31+,34+/m0/s1.
What are the key properties of (2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethylbutanamide?
(2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethylbutanamide has a molecular weight of 758.02 g/mol, XLogP of 5.29, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(3-fluorophenyl)methylamino]acetyl]-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethylbutanamide is sourced from PubChem (CID 68542282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).