(E,4S)-N-benzylsulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide

C43H58N4O5S — CID 137481852

About (E,4S)-N-benzylsulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide

(E,4S)-N-benzylsulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (PubChem CID 137481852) has the molecular formula C43H58N4O5S and a molecular weight of 743.03 g/mol. Its IUPAC name is (E,4S)-N-benzylsulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide.

Molecular Properties

• Compound Name: (E,4S)-N-benzylsulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
• PubChem CID: 137481852
• Molecular Formula: C43H58N4O5S
• Molecular Weight: 743.03 g/mol
• Exact Mass: 742.41
• IUPAC Name: (E,4S)-N-benzylsulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]butanoyl]amino]butanoyl]-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)c1ccc(/C=C/c2ccc(C)cc2)cc1
• InChI: InChI=1S/C43H58N4O5S/c1-29(2)36(27-31(4)39(48)46-53(51,52)28-34-15-13-12-14-16-34)47(11)41(50)38(42(5,6)7)45-40(49)37(44-10)43(8,9)35-25-23-33(24-26-35)22-21-32-19-17-30(3)18-20-32/h12-27,29,36-38,44H,28H2,1-11H3,(H,45,49)(H,46,48)/b22-21+,31-27+/t36-,37-,38?/m1/s1
• InChIKey: DJQHSNUEVGDZLB-WSAGUGPTSA-N
• XLogP: 6.64
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.03
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 (E,4S)-N-benzylsulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

The IUPAC name of (E,4S)-N-benzylsulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (CID 137481852) is (E,4S)-N-benzylsulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide.

What is the SMILES notation for (E,4S)-N-benzylsulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

The canonical SMILES for (E,4S)-N-benzylsulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]butanoyl]amino]butanoyl]-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)c1ccc(/C=C/c2ccc(C)cc2)cc1.

What is the InChIKey of (E,4S)-N-benzylsulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

The InChIKey is DJQHSNUEVGDZLB-WSAGUGPTSA-N. The full InChI is InChI=1S/C43H58N4O5S/c1-29(2)36(27-31(4)39(48)46-53(51,52)28-34-15-13-12-14-16-34)47(11)41(50)38(42(5,6)7)45-40(49)37(44-10)43(8,9)35-25-23-33(24-26-35)22-21-32-19-17-30(3)18-20-32/h12-27,29,36-38,44H,28H2,1-11H3,(H,45,49)(H,46,48)/b22-21+,31-27+/t36-,37-,38?/m1/s1.

What are the key properties of (E,4S)-N-benzylsulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

(E,4S)-N-benzylsulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide has a molecular weight of 743.03 g/mol, XLogP of 6.64, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-N-benzylsulfonyl-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide is sourced from PubChem (CID 137481852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).