(E,4S)-4-[[(2R)-3-iodo-3-methyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-(2-methoxyethylsulfonyl)-2,5-dimethylhex-2-enamide

C29H47IN4O6S — CID 138709708

About (E,4S)-4-[[(2R)-3-iodo-3-methyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-(2-methoxyethylsulfonyl)-2,5-dimethylhex-2-enamide

(E,4S)-4-[[(2R)-3-iodo-3-methyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-(2-methoxyethylsulfonyl)-2,5-dimethylhex-2-enamide (PubChem CID 138709708) has the molecular formula C29H47IN4O6S and a molecular weight of 706.69 g/mol. Its IUPAC name is (E,4S)-4-[[(2R)-3-iodo-3-methyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-(2-methoxyethylsulfonyl)-2,5-dimethylhex-2-enamide.

Molecular Properties

• Compound Name: (E,4S)-4-[[(2R)-3-iodo-3-methyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-(2-methoxyethylsulfonyl)-2,5-dimethylhex-2-enamide
• PubChem CID: 138709708
• Molecular Formula: C29H47IN4O6S
• Molecular Weight: 706.69 g/mol
• Exact Mass: 706.23
• IUPAC Name: (E,4S)-4-[[(2R)-3-iodo-3-methyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-(2-methoxyethylsulfonyl)-2,5-dimethylhex-2-enamide
• SMILES: CNC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)CCOC)C(C)C)C(C)(C)I)C(C)(C)c1ccccc1
• InChI: InChI=1S/C29H47IN4O6S/c1-19(2)22(18-20(3)25(35)33-41(38,39)17-16-40-10)34(9)27(37)24(29(6,7)30)32-26(36)23(31-8)28(4,5)21-14-12-11-13-15-21/h11-15,18-19,22-24,31H,16-17H2,1-10H3,(H,32,36)(H,33,35)/b20-18+/t22-,23?,24-/m1/s1
• InChIKey: OITWEHUZXYUPGN-LMGUHIFVSA-N
• XLogP: 2.77
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.69
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2R)-3-iodo-3-methyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-(2-methoxyethylsulfonyl)-2,5-dimethylhex-2-enamide?

The IUPAC name of (E,4S)-4-[[(2R)-3-iodo-3-methyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-(2-methoxyethylsulfonyl)-2,5-dimethylhex-2-enamide (CID 138709708) is (E,4S)-4-[[(2R)-3-iodo-3-methyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-(2-methoxyethylsulfonyl)-2,5-dimethylhex-2-enamide.

What is the SMILES notation for (E,4S)-4-[[(2R)-3-iodo-3-methyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-(2-methoxyethylsulfonyl)-2,5-dimethylhex-2-enamide?

The canonical SMILES for (E,4S)-4-[[(2R)-3-iodo-3-methyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-(2-methoxyethylsulfonyl)-2,5-dimethylhex-2-enamide is CNC(C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)CCOC)C(C)C)C(C)(C)I)C(C)(C)c1ccccc1.

What is the InChIKey of (E,4S)-4-[[(2R)-3-iodo-3-methyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-(2-methoxyethylsulfonyl)-2,5-dimethylhex-2-enamide?

The InChIKey is OITWEHUZXYUPGN-LMGUHIFVSA-N. The full InChI is InChI=1S/C29H47IN4O6S/c1-19(2)22(18-20(3)25(35)33-41(38,39)17-16-40-10)34(9)27(37)24(29(6,7)30)32-26(36)23(31-8)28(4,5)21-14-12-11-13-15-21/h11-15,18-19,22-24,31H,16-17H2,1-10H3,(H,32,36)(H,33,35)/b20-18+/t22-,23?,24-/m1/s1.

What are the key properties of (E,4S)-4-[[(2R)-3-iodo-3-methyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-(2-methoxyethylsulfonyl)-2,5-dimethylhex-2-enamide?

(E,4S)-4-[[(2R)-3-iodo-3-methyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-(2-methoxyethylsulfonyl)-2,5-dimethylhex-2-enamide has a molecular weight of 706.69 g/mol, XLogP of 2.77, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[(2R)-3-iodo-3-methyl-2-[[3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-N-(2-methoxyethylsulfonyl)-2,5-dimethylhex-2-enamide is sourced from PubChem (CID 138709708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).