(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide

C25H28Cl2F3N5O3 — CID 57397982

IUPAC(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide
SMILESC[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)[C@@H](C)c1ccc(OCC(F)(F)F)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C25H28Cl2F3N5O3/c1-12(14-5-7-15(8-6-14)38-11-25(28,29)30)20(35-23(37)24(3,4)31)22(36)32-13(2)21-33-18-9-16(26)17(27)10-19(18)34-21/h5-10,12-13,20H,11,31H2,1-4H3,(H,32,36)(H,33,34)(H,35,37)/t12-,13-,20-/m0/s1
InChIKeyKMBAKONRJYHTSX-QAJFTPDKSA-N
MW574.43 g/mol
LogP5.01
Rot. Bonds9

About (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide

(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide (PubChem CID 57397982) has the molecular formula C25H28Cl2F3N5O3 and a molecular weight of 574.43 g/mol. Its IUPAC name is (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide.

Molecular Properties

Compound Name(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide
PubChem CID57397982
Molecular FormulaC25H28Cl2F3N5O3
Molecular Weight574.43 g/mol
Exact Mass573.15
IUPAC Name(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide
SMILESC[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)[C@@H](C)c1ccc(OCC(F)(F)F)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C25H28Cl2F3N5O3/c1-12(14-5-7-15(8-6-14)38-11-25(28,29)30)20(35-23(37)24(3,4)31)22(36)32-13(2)21-33-18-9-16(26)17(27)10-19(18)34-21/h5-10,12-13,20H,11,31H2,1-4H3,(H,32,36)(H,33,34)(H,35,37)/t12-,13-,20-/m0/s1
InChIKeyKMBAKONRJYHTSX-QAJFTPDKSA-N
XLogP5.01
TPSA122.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.43
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide?
The IUPAC name of (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide (CID 57397982) is (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide.
What is the SMILES notation for (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide?
The canonical SMILES for (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide is C[C@H](NC(=O)[C@@H](NC(=O)C(C)(C)N)[C@@H](C)c1ccc(OCC(F)(F)F)cc1)c1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide?
The InChIKey is KMBAKONRJYHTSX-QAJFTPDKSA-N. The full InChI is InChI=1S/C25H28Cl2F3N5O3/c1-12(14-5-7-15(8-6-14)38-11-25(28,29)30)20(35-23(37)24(3,4)31)22(36)32-13(2)21-33-18-9-16(26)17(27)10-19(18)34-21/h5-10,12-13,20H,11,31H2,1-4H3,(H,32,36)(H,33,34)(H,35,37)/t12-,13-,20-/m0/s1.
What are the key properties of (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide?
(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide has a molecular weight of 574.43 g/mol, XLogP of 5.01, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[(1S)-1-(5,6-dichloro-1H-benzimidazol-2-yl)ethyl]-3-[4-(2,2,2-trifluoroethoxy)phenyl]butanamide is sourced from PubChem (CID 57397982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).