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

C29H41F6N3O4 — CID 10371526

IUPAC(E,4S)-4-[[(2S)-2-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-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)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H41F6N3O4/c1-15(2)20(11-16(3)25(41)42)38(10)24(40)22(26(4,5)6)37-23(39)21(36-9)27(7,8)17-12-18(28(30,31)32)14-19(13-17)29(33,34)35/h11-15,20-22,36H,1-10H3,(H,37,39)(H,41,42)/b16-11+/t20-,21-,22-/m1/s1
InChIKeyVLFDLWROXGVVCB-FXTBFKDFSA-N
MW609.65 g/mol
LogP5.63
Rot. Bonds10

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

(E,4S)-4-[[(2S)-2-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 10371526) has the molecular formula C29H41F6N3O4 and a molecular weight of 609.65 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-2-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-2-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
PubChem CID10371526
Molecular FormulaC29H41F6N3O4
Molecular Weight609.65 g/mol
Exact Mass609.30
IUPAC Name(E,4S)-4-[[(2S)-2-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-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)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H41F6N3O4/c1-15(2)20(11-16(3)25(41)42)38(10)24(40)22(26(4,5)6)37-23(39)21(36-9)27(7,8)17-12-18(28(30,31)32)14-19(13-17)29(33,34)35/h11-15,20-22,36H,1-10H3,(H,37,39)(H,41,42)/b16-11+/t20-,21-,22-/m1/s1
InChIKeyVLFDLWROXGVVCB-FXTBFKDFSA-N
XLogP5.63
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.65
LogP ≤ 55.63
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)-2-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-2-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The IUPAC name of (E,4S)-4-[[(2S)-2-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 10371526) is (E,4S)-4-[[(2S)-2-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.
What is the SMILES notation for (E,4S)-4-[[(2S)-2-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The canonical SMILES for (E,4S)-4-[[(2S)-2-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-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)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (E,4S)-4-[[(2S)-2-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
The InChIKey is VLFDLWROXGVVCB-FXTBFKDFSA-N. The full InChI is InChI=1S/C29H41F6N3O4/c1-15(2)20(11-16(3)25(41)42)38(10)24(40)22(26(4,5)6)37-23(39)21(36-9)27(7,8)17-12-18(28(30,31)32)14-19(13-17)29(33,34)35/h11-15,20-22,36H,1-10H3,(H,37,39)(H,41,42)/b16-11+/t20-,21-,22-/m1/s1.
What are the key properties of (E,4S)-4-[[(2S)-2-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?
(E,4S)-4-[[(2S)-2-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 609.65 g/mol, XLogP of 5.63, 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)-2-[[(2S)-3-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 10371526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).