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

C35H49N3O4 — CID 91442134

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

(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-(2-phenylethenyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 91442134) has the molecular formula C35H49N3O4 and a molecular weight of 575.79 g/mol. Its IUPAC name is (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-(2-phenylethenyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-(2-phenylethenyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 91442134
• Molecular Formula: C35H49N3O4
• Molecular Weight: 575.79 g/mol
• Exact Mass: 575.37
• IUPAC Name: (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-(2-phenylethenyl)phenyl]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(C=Cc2ccccc2)cc1
• InChI: InChI=1S/C35H49N3O4/c1-23(2)28(22-24(3)33(41)42)38(10)32(40)30(34(4,5)6)37-31(39)29(36-9)35(7,8)27-20-18-26(19-21-27)17-16-25-14-12-11-13-15-25/h11-23,28-30,36H,1-10H3,(H,37,39)(H,41,42)/t28-,29-,30-/m1/s1
• InChIKey: WSSOELVVUKGIIE-IDZRBWSNSA-N
• XLogP: 5.77
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.79
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-(2-phenylethenyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 91442134) is (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-(2-phenylethenyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

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

The canonical SMILES for (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-(2-phenylethenyl)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)c1ccc(C=Cc2ccccc2)cc1.

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

The InChIKey is WSSOELVVUKGIIE-IDZRBWSNSA-N. The full InChI is InChI=1S/C35H49N3O4/c1-23(2)28(22-24(3)33(41)42)38(10)32(40)30(34(4,5)6)37-31(39)29(36-9)35(7,8)27-20-18-26(19-21-27)17-16-25-14-12-11-13-15-25/h11-23,28-30,36H,1-10H3,(H,37,39)(H,41,42)/t28-,29-,30-/m1/s1.

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

(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-(2-phenylethenyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 575.79 g/mol, XLogP of 5.77, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-(2-phenylethenyl)phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 91442134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).