(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C25H41N3O4S — CID 91363165

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

(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 91363165) has the molecular formula C25H41N3O4S and a molecular weight of 479.69 g/mol. Its IUPAC name is (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 91363165
• Molecular Formula: C25H41N3O4S
• Molecular Weight: 479.69 g/mol
• Exact Mass: 479.28
• IUPAC Name: (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-2-ylbutanoyl]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)c1cccs1
• InChI: InChI=1S/C25H41N3O4S/c1-15(2)17(14-16(3)23(31)32)28(10)22(30)20(24(4,5)6)27-21(29)19(26-9)25(7,8)18-12-11-13-33-18/h11-15,17,19-20,26H,1-10H3,(H,27,29)(H,31,32)/t17-,19+,20-/m1/s1
• InChIKey: GGZDPFFBAGLAJA-YZGWKJHDSA-N
• XLogP: 3.66
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.69
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 91363165) is (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

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

The canonical SMILES for (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-2-ylbutanoyl]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)c1cccs1.

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

The InChIKey is GGZDPFFBAGLAJA-YZGWKJHDSA-N. The full InChI is InChI=1S/C25H41N3O4S/c1-15(2)17(14-16(3)23(31)32)28(10)22(30)20(24(4,5)6)27-21(29)19(26-9)25(7,8)18-12-11-13-33-18/h11-15,17,19-20,26H,1-10H3,(H,27,29)(H,31,32)/t17-,19+,20-/m1/s1.

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

(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 479.69 g/mol, XLogP of 3.66, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-thiophen-2-ylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 91363165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).