(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoic acid

C28H45N3O4 — CID 58822347

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

(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoic acid (PubChem CID 58822347) has the molecular formula C28H45N3O4 and a molecular weight of 487.69 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoic acid
• PubChem CID: 58822347
• Molecular Formula: C28H45N3O4
• Molecular Weight: 487.69 g/mol
• Exact Mass: 487.34
• IUPAC Name: (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoic acid
• SMILES: CCC(C)[C@@H](/C=C(\C)C(=O)O)N(C)C(=O)[C@@H](NC(=O)C(NC)C(C)(C)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C28H45N3O4/c1-11-18(2)21(17-19(3)26(34)35)31(10)25(33)23(27(4,5)6)30-24(32)22(29-9)28(7,8)20-15-13-12-14-16-20/h12-18,21-23,29H,11H2,1-10H3,(H,30,32)(H,34,35)/b19-17+/t18?,21-,22?,23-/m1/s1
• InChIKey: YXDQOCJBRORQBB-OXRIMMPPSA-N
• XLogP: 3.99
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.69
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoic acid?

The IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoic acid (CID 58822347) is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoic acid.

What is the SMILES notation for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoic acid?

The canonical SMILES for (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoic acid is CCC(C)[C@@H](/C=C(\C)C(=O)O)N(C)C(=O)[C@@H](NC(=O)C(NC)C(C)(C)c1ccccc1)C(C)(C)C.

What is the InChIKey of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoic acid?

The InChIKey is YXDQOCJBRORQBB-OXRIMMPPSA-N. The full InChI is InChI=1S/C28H45N3O4/c1-11-18(2)21(17-19(3)26(34)35)31(10)25(33)23(27(4,5)6)30-24(32)22(29-9)28(7,8)20-15-13-12-14-16-20/h12-18,21-23,29H,11H2,1-10H3,(H,30,32)(H,34,35)/b19-17+/t18?,21-,22?,23-/m1/s1.

What are the key properties of (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoic acid?

(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoic acid has a molecular weight of 487.69 g/mol, XLogP of 3.99, 11 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-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhept-2-enoic acid is sourced from PubChem (CID 58822347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).