(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide

C28H29ClF3N3O2 — CID 57395935

IUPAC(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide
SMILESC[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](NC(=O)C(C)(C)N)C(=O)NC(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C28H29ClF3N3O2/c1-17(18-9-11-20(12-10-18)19-7-5-4-6-8-19)23(34-26(37)27(2,3)33)25(36)35-24(28(30,31)32)21-13-15-22(29)16-14-21/h4-17,23-24H,33H2,1-3H3,(H,34,37)(H,35,36)/t17-,23-,24?/m0/s1
InChIKeyJZLGUOKBQBXEDW-NVQCTNQPSA-N
MW532.01 g/mol
LogP5.75
Rot. Bonds8

About (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide

(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide (PubChem CID 57395935) has the molecular formula C28H29ClF3N3O2 and a molecular weight of 532.01 g/mol. Its IUPAC name is (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide.

Molecular Properties

Compound Name(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide
PubChem CID57395935
Molecular FormulaC28H29ClF3N3O2
Molecular Weight532.01 g/mol
Exact Mass531.19
IUPAC Name(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide
SMILESC[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](NC(=O)C(C)(C)N)C(=O)NC(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C28H29ClF3N3O2/c1-17(18-9-11-20(12-10-18)19-7-5-4-6-8-19)23(34-26(37)27(2,3)33)25(36)35-24(28(30,31)32)21-13-15-22(29)16-14-21/h4-17,23-24H,33H2,1-3H3,(H,34,37)(H,35,36)/t17-,23-,24?/m0/s1
InChIKeyJZLGUOKBQBXEDW-NVQCTNQPSA-N
XLogP5.75
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.01
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide?
The IUPAC name of (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide (CID 57395935) is (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide.
What is the SMILES notation for (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide?
The canonical SMILES for (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide is C[C@@H](c1ccc(-c2ccccc2)cc1)[C@H](NC(=O)C(C)(C)N)C(=O)NC(c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide?
The InChIKey is JZLGUOKBQBXEDW-NVQCTNQPSA-N. The full InChI is InChI=1S/C28H29ClF3N3O2/c1-17(18-9-11-20(12-10-18)19-7-5-4-6-8-19)23(34-26(37)27(2,3)33)25(36)35-24(28(30,31)32)21-13-15-22(29)16-14-21/h4-17,23-24H,33H2,1-3H3,(H,34,37)(H,35,36)/t17-,23-,24?/m0/s1.
What are the key properties of (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide?
(2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide has a molecular weight of 532.01 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(2-amino-2-methylpropanoyl)amino]-N-[1-(4-chlorophenyl)-2,2,2-trifluoroethyl]-3-(4-phenylphenyl)butanamide is sourced from PubChem (CID 57395935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).