(E,4S)-N-[(4-cyanophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide

C35H49N5O5S — CID 137481942

About (E,4S)-N-[(4-cyanophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide

(E,4S)-N-[(4-cyanophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (PubChem CID 137481942) has the molecular formula C35H49N5O5S and a molecular weight of 651.87 g/mol. Its IUPAC name is (E,4S)-N-[(4-cyanophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide.

Molecular Properties

• Compound Name: (E,4S)-N-[(4-cyanophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide
• PubChem CID: 137481942
• Molecular Formula: C35H49N5O5S
• Molecular Weight: 651.87 g/mol
• Exact Mass: 651.35
• IUPAC Name: (E,4S)-N-[(4-cyanophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]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)Cc1ccc(C#N)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C35H49N5O5S/c1-23(2)28(20-24(3)31(41)39-46(44,45)22-26-18-16-25(21-36)17-19-26)40(10)33(43)30(34(4,5)6)38-32(42)29(37-9)35(7,8)27-14-12-11-13-15-27/h11-20,23,28-30,37H,22H2,1-10H3,(H,38,42)(H,39,41)/b24-20+/t28-,29-,30?/m1/s1
• InChIKey: ZDFBETINNVDMSZ-ZQALQKSRSA-N
• XLogP: 4.03
• TPSA: 148.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.87
LogP ≤ 5	4.03
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-[(4-cyanophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide?

The IUPAC name of (E,4S)-N-[(4-cyanophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide (CID 137481942) is (E,4S)-N-[(4-cyanophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide.

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

The canonical SMILES for (E,4S)-N-[(4-cyanophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]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)Cc1ccc(C#N)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

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

The InChIKey is ZDFBETINNVDMSZ-ZQALQKSRSA-N. The full InChI is InChI=1S/C35H49N5O5S/c1-23(2)28(20-24(3)31(41)39-46(44,45)22-26-18-16-25(21-36)17-19-26)40(10)33(43)30(34(4,5)6)38-32(42)29(37-9)35(7,8)27-14-12-11-13-15-27/h11-20,23,28-30,37H,22H2,1-10H3,(H,38,42)(H,39,41)/b24-20+/t28-,29-,30?/m1/s1.

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

(E,4S)-N-[(4-cyanophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide has a molecular weight of 651.87 g/mol, XLogP of 4.03, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-N-[(4-cyanophenyl)methylsulfonyl]-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enamide is sourced from PubChem (CID 137481942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).