(E,4S)-N-benzylsulfonyl-4-[[2-[[(2R)-3-(3-methoxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enamide

C35H52N4O6S — CID 137481887

About (E,4S)-N-benzylsulfonyl-4-[[2-[[(2R)-3-(3-methoxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enamide

(E,4S)-N-benzylsulfonyl-4-[[2-[[(2R)-3-(3-methoxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enamide (PubChem CID 137481887) has the molecular formula C35H52N4O6S and a molecular weight of 656.89 g/mol. Its IUPAC name is (E,4S)-N-benzylsulfonyl-4-[[2-[[(2R)-3-(3-methoxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enamide.

Molecular Properties

• Compound Name: (E,4S)-N-benzylsulfonyl-4-[[2-[[(2R)-3-(3-methoxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enamide
• PubChem CID: 137481887
• Molecular Formula: C35H52N4O6S
• Molecular Weight: 656.89 g/mol
• Exact Mass: 656.36
• IUPAC Name: (E,4S)-N-benzylsulfonyl-4-[[2-[[(2R)-3-(3-methoxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enamide
• SMILES: CN[C@@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccccc1)C(C)C)C(C)(C)C)C(C)(C)c1cccc(OC)c1
• InChI: InChI=1S/C35H52N4O6S/c1-23(2)28(20-24(3)31(40)38-46(43,44)22-25-16-13-12-14-17-25)39(10)33(42)30(34(4,5)6)37-32(41)29(36-9)35(7,8)26-18-15-19-27(21-26)45-11/h12-21,23,28-30,36H,22H2,1-11H3,(H,37,41)(H,38,40)/b24-20+/t28-,29+,30?/m1/s1
• InChIKey: WHYJOFRDWWSVOG-CRNASTLWSA-N
• XLogP: 4.17
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.89
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E,4S)-N-benzylsulfonyl-4-[[2-[[(2R)-3-(3-methoxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enamide (CID 137481887) is (E,4S)-N-benzylsulfonyl-4-[[2-[[(2R)-3-(3-methoxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enamide.

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

The canonical SMILES for (E,4S)-N-benzylsulfonyl-4-[[2-[[(2R)-3-(3-methoxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enamide is CN[C@@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)Cc1ccccc1)C(C)C)C(C)(C)C)C(C)(C)c1cccc(OC)c1.

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

The InChIKey is WHYJOFRDWWSVOG-CRNASTLWSA-N. The full InChI is InChI=1S/C35H52N4O6S/c1-23(2)28(20-24(3)31(40)38-46(43,44)22-25-16-13-12-14-17-25)39(10)33(42)30(34(4,5)6)37-32(41)29(36-9)35(7,8)26-18-15-19-27(21-26)45-11/h12-21,23,28-30,36H,22H2,1-11H3,(H,37,41)(H,38,40)/b24-20+/t28-,29+,30?/m1/s1.

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

(E,4S)-N-benzylsulfonyl-4-[[2-[[(2R)-3-(3-methoxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enamide has a molecular weight of 656.89 g/mol, XLogP of 4.17, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-N-benzylsulfonyl-4-[[2-[[(2R)-3-(3-methoxyphenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enamide is sourced from PubChem (CID 137481887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).