(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C28H42F3N3O4 — CID 10370086

IUPAC(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H42F3N3O4/c1-16(2)20(14-17(3)25(37)38)34(10)24(36)22(26(4,5)6)33-23(35)21(32-9)27(7,8)18-12-11-13-19(15-18)28(29,30)31/h11-16,20-22,32H,1-10H3,(H,33,35)(H,37,38)/b17-14+/t20-,21-,22-/m1/s1
InChIKeyHMKGRLPMFXNGLP-ZYRIPLEJSA-N
MW541.66 g/mol
LogP4.62
Rot. Bonds10

About (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 10370086) has the molecular formula C28H42F3N3O4 and a molecular weight of 541.66 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID10370086
Molecular FormulaC28H42F3N3O4
Molecular Weight541.66 g/mol
Exact Mass541.31
IUPAC Name(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H42F3N3O4/c1-16(2)20(14-17(3)25(37)38)34(10)24(36)22(26(4,5)6)33-23(35)21(32-9)27(7,8)18-12-11-13-19(15-18)28(29,30)31/h11-16,20-22,32H,1-10H3,(H,33,35)(H,37,38)/b17-14+/t20-,21-,22-/m1/s1
InChIKeyHMKGRLPMFXNGLP-ZYRIPLEJSA-N
XLogP4.62
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 10370086) is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is HMKGRLPMFXNGLP-ZYRIPLEJSA-N. The full InChI is InChI=1S/C28H42F3N3O4/c1-16(2)20(14-17(3)25(37)38)34(10)24(36)22(26(4,5)6)33-23(35)21(32-9)27(7,8)18-12-11-13-19(15-18)28(29,30)31/h11-16,20-22,32H,1-10H3,(H,33,35)(H,37,38)/b17-14+/t20-,21-,22-/m1/s1.
What are the key properties of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 541.66 g/mol, XLogP of 4.62, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[3-(trifluoromethyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 10370086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).