2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-3-sulfinopropanoic acid

C27H42N4O7S — CID 154937968

About 2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-3-sulfinopropanoic acid

2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-3-sulfinopropanoic acid (PubChem CID 154937968) has the molecular formula C27H42N4O7S and a molecular weight of 566.72 g/mol. Its IUPAC name is 2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-3-sulfinopropanoic acid.

Molecular Properties

• Compound Name: 2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-3-sulfinopropanoic acid
• PubChem CID: 154937968
• Molecular Formula: C27H42N4O7S
• Molecular Weight: 566.72 g/mol
• Exact Mass: 566.28
• IUPAC Name: 2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-3-sulfinopropanoic acid
• SMILES: CNC(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)NC(CS(=O)O)C(=O)O)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C27H42N4O7S/c1-17(22(32)29-19(25(35)36)16-39(37)38)14-15-31(8)24(34)21(26(2,3)4)30-23(33)20(28-7)27(5,6)18-12-10-9-11-13-18/h9-14,19-21,28H,15-16H2,1-8H3,(H,29,32)(H,30,33)(H,35,36)(H,37,38)/b17-14+
• InChIKey: RUKNKSZDEVFLJL-SAPNQHFASA-N
• XLogP: 1.28
• TPSA: 165.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.72
LogP ≤ 5	1.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-3-sulfinopropanoic acid?

The IUPAC name of 2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-3-sulfinopropanoic acid (CID 154937968) is 2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-3-sulfinopropanoic acid.

What is the SMILES notation for 2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-3-sulfinopropanoic acid?

The canonical SMILES for 2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-3-sulfinopropanoic acid is CNC(C(=O)NC(C(=O)N(C)C/C=C(\C)C(=O)NC(CS(=O)O)C(=O)O)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of 2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-3-sulfinopropanoic acid?

The InChIKey is RUKNKSZDEVFLJL-SAPNQHFASA-N. The full InChI is InChI=1S/C27H42N4O7S/c1-17(22(32)29-19(25(35)36)16-39(37)38)14-15-31(8)24(34)21(26(2,3)4)30-23(33)20(28-7)27(5,6)18-12-10-9-11-13-18/h9-14,19-21,28H,15-16H2,1-8H3,(H,29,32)(H,30,33)(H,35,36)(H,37,38)/b17-14+.

What are the key properties of 2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-3-sulfinopropanoic acid?

2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-3-sulfinopropanoic acid has a molecular weight of 566.72 g/mol, XLogP of 1.28, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-4-[[3,3-dimethyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2-methylbut-2-enoyl]amino]-3-sulfinopropanoic acid is sourced from PubChem (CID 154937968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).