(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide

C27H44N4O3 — CID 10457535

IUPAC(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(N)=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C27H44N4O3/c1-17(2)20(16-18(3)23(28)32)31(10)25(34)22(26(4,5)6)30-24(33)21(29-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,29H,1-10H3,(H2,28,32)(H,30,33)/b18-16+/t20-,21-,22-/m1/s1
InChIKeyKKJRZOIQWBSJSZ-PSRNMDMQSA-N
MW472.67 g/mol
LogP3.00
Rot. Bonds10

About (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide

(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (PubChem CID 10457535) has the molecular formula C27H44N4O3 and a molecular weight of 472.67 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
PubChem CID10457535
Molecular FormulaC27H44N4O3
Molecular Weight472.67 g/mol
Exact Mass472.34
IUPAC Name(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
SMILESCN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(N)=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
InChIInChI=1S/C27H44N4O3/c1-17(2)20(16-18(3)23(28)32)31(10)25(34)22(26(4,5)6)30-24(33)21(29-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,29H,1-10H3,(H2,28,32)(H,30,33)/b18-16+/t20-,21-,22-/m1/s1
InChIKeyKKJRZOIQWBSJSZ-PSRNMDMQSA-N
XLogP3.00
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.67
LogP ≤ 53.00
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-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide with MolForge

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

Launch Full Analysis

Related Compounds

Lisdexamfetamine
CID 11597698
N,beta,beta-Trimethyl-L-phenylalanyl-N-((1S,2E)-3-carboxy-1-(1-methylethyl)-2-buten-1-yl)-N,3-dimethyl-L-valinamide
CID 6918637
Tentoxin
CID 5281143
Methyl-phe-pro-amino-cyclohexylglycine
CID 448763
Almiramide B
CID 46237303
cyclo(L-leucyl-L-phenylalanyl)
CID 7076347
Leucyl-phenylalanine amide
CID 3082491
N-[(2S)-3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]benzamide
CID 2211217
Phenylalanylphenylalanylamide
CID 85169
N-{(2r)-2-[2-(Hydroxyamino)-2-Oxoethyl]-4-Methylpentanoyl}-L-Leucyl-L-Phenylalaninamide
CID 5496920
(D)-Phe-(D)-Phe-NH2
CID 7037588
(L)-Phe-(D)-Phe-NH2
CID 7088460

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?
The IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (CID 10457535) is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide.
What is the SMILES notation for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?
The canonical SMILES for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(N)=O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.
What is the InChIKey of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?
The InChIKey is KKJRZOIQWBSJSZ-PSRNMDMQSA-N. The full InChI is InChI=1S/C27H44N4O3/c1-17(2)20(16-18(3)23(28)32)31(10)25(34)22(26(4,5)6)30-24(33)21(29-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,29H,1-10H3,(H2,28,32)(H,30,33)/b18-16+/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-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?
(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide has a molecular weight of 472.67 g/mol, XLogP of 3.00, 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-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide is sourced from PubChem (CID 10457535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).