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

C33H47N3O4 — CID 10007717

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

(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(4-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 10007717) has the molecular formula C33H47N3O4 and a molecular weight of 549.76 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(4-phenylphenyl)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-(4-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 10007717
• Molecular Formula: C33H47N3O4
• Molecular Weight: 549.76 g/mol
• Exact Mass: 549.36
• IUPAC Name: (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(4-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: 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)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C33H47N3O4/c1-21(2)26(20-22(3)31(39)40)36(10)30(38)28(32(4,5)6)35-29(37)27(34-9)33(7,8)25-18-16-24(17-19-25)23-14-12-11-13-15-23/h11-21,26-28,34H,1-10H3,(H,35,37)(H,39,40)/b22-20+/t26-,27-,28-/m1/s1
• InChIKey: QSXPMWUXAYIFPC-VCXUBWRJSA-N
• XLogP: 5.26
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.76
LogP ≤ 5	5.26
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-[[(2S)-3-methyl-2-(methylamino)-3-(4-phenylphenyl)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-(4-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 10007717) is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(4-phenylphenyl)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-(4-phenylphenyl)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-(4-phenylphenyl)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)c1ccc(-c2ccccc2)cc1.

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

The InChIKey is QSXPMWUXAYIFPC-VCXUBWRJSA-N. The full InChI is InChI=1S/C33H47N3O4/c1-21(2)26(20-22(3)31(39)40)36(10)30(38)28(32(4,5)6)35-29(37)27(34-9)33(7,8)25-18-16-24(17-19-25)23-14-12-11-13-15-23/h11-21,26-28,34H,1-10H3,(H,35,37)(H,39,40)/b22-20+/t26-,27-,28-/m1/s1.

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

(E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-(4-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 549.76 g/mol, XLogP of 5.26, 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-[[(2S)-3-methyl-2-(methylamino)-3-(4-phenylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 10007717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).