(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide

C28H34F3N3O2S — CID 53482636

IUPAC(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)N(CC[C@H](N)CF)[C@@H](c1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C28H34F3N3O2S/c1-17(35)27(36)34(13-12-20(32)16-29)25(28(2,3)4)24-23(14-18-8-6-5-7-9-18)37-26(33-24)21-15-19(30)10-11-22(21)31/h5-11,15,17,20,25,35H,12-14,16,32H2,1-4H3/t17-,20-,25-/m0/s1
InChIKeyNRLJADWXSYTZGP-SZUKKWSHSA-N
MW533.66 g/mol
LogP5.66
Rot. Bonds10

About (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide

(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide (PubChem CID 53482636) has the molecular formula C28H34F3N3O2S and a molecular weight of 533.66 g/mol. Its IUPAC name is (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide
PubChem CID53482636
Molecular FormulaC28H34F3N3O2S
Molecular Weight533.66 g/mol
Exact Mass533.23
IUPAC Name(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide
SMILESC[C@H](O)C(=O)N(CC[C@H](N)CF)[C@@H](c1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C28H34F3N3O2S/c1-17(35)27(36)34(13-12-20(32)16-29)25(28(2,3)4)24-23(14-18-8-6-5-7-9-18)37-26(33-24)21-15-19(30)10-11-22(21)31/h5-11,15,17,20,25,35H,12-14,16,32H2,1-4H3/t17-,20-,25-/m0/s1
InChIKeyNRLJADWXSYTZGP-SZUKKWSHSA-N
XLogP5.66
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.66
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide?
The IUPAC name of (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide (CID 53482636) is (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide is C[C@H](O)C(=O)N(CC[C@H](N)CF)[C@@H](c1nc(-c2cc(F)ccc2F)sc1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide?
The InChIKey is NRLJADWXSYTZGP-SZUKKWSHSA-N. The full InChI is InChI=1S/C28H34F3N3O2S/c1-17(35)27(36)34(13-12-20(32)16-29)25(28(2,3)4)24-23(14-18-8-6-5-7-9-18)37-26(33-24)21-15-19(30)10-11-22(21)31/h5-11,15,17,20,25,35H,12-14,16,32H2,1-4H3/t17-,20-,25-/m0/s1.
What are the key properties of (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide?
(2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide has a molecular weight of 533.66 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[5-benzyl-2-(2,5-difluorophenyl)-1,3-thiazol-4-yl]-2,2-dimethylpropyl]-2-hydroxypropanamide is sourced from PubChem (CID 53482636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).