(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylhex-2-enamide

C42H66N4O5S — CID 137481915

About (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylhex-2-enamide

(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylhex-2-enamide (PubChem CID 137481915) has the molecular formula C42H66N4O5S and a molecular weight of 739.08 g/mol. Its IUPAC name is (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylhex-2-enamide.

Molecular Properties

• Compound Name: (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylhex-2-enamide
• PubChem CID: 137481915
• Molecular Formula: C42H66N4O5S
• Molecular Weight: 739.08 g/mol
• Exact Mass: 738.48
• IUPAC Name: (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylhex-2-enamide
• SMILES: CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C42H66N4O5S/c1-25(2)30-23-32(26(3)4)35(33(24-30)27(5)6)52(50,51)45-38(47)29(9)22-34(28(7)8)46(16)40(49)37(41(10,11)12)44-39(48)36(43-15)42(13,14)31-20-18-17-19-21-31/h17-28,34,36-37,43H,1-16H3,(H,44,48)(H,45,47)/b29-22+/t34-,36-,37?/m1/s1
• InChIKey: DMTMGVFYCLKMEQ-BEFONMCISA-N
• XLogP: 7.39
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.08
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylhex-2-enamide?

The IUPAC name of (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylhex-2-enamide (CID 137481915) is (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylhex-2-enamide.

What is the SMILES notation for (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylhex-2-enamide?

The canonical SMILES for (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylhex-2-enamide is CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

What is the InChIKey of (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylhex-2-enamide?

The InChIKey is DMTMGVFYCLKMEQ-BEFONMCISA-N. The full InChI is InChI=1S/C42H66N4O5S/c1-25(2)30-23-32(26(3)4)35(33(24-30)27(5)6)52(50,51)45-38(47)29(9)22-34(28(7)8)46(16)40(49)37(41(10,11)12)44-39(48)36(43-15)42(13,14)31-20-18-17-19-21-31/h17-28,34,36-37,43H,1-16H3,(H,44,48)(H,45,47)/b29-22+/t34-,36-,37?/m1/s1.

What are the key properties of (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylhex-2-enamide?

(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylhex-2-enamide has a molecular weight of 739.08 g/mol, XLogP of 7.39, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-[2,4,6-tri(propan-2-yl)phenyl]sulfonylhex-2-enamide is sourced from PubChem (CID 137481915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).