(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(4-phenylphenyl)sulfonylhex-2-enamide

C₃₉H₅₂N₄O₅S — CID 123253253

About (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(4-phenylphenyl)sulfonylhex-2-enamide

(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(4-phenylphenyl)sulfonylhex-2-enamide (PubChem CID 123253253) has the molecular formula C₃₉H₅₂N₄O₅S and a molecular weight of 688.94 g/mol. Its IUPAC name is (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(4-phenylphenyl)sulfonylhex-2-enamide.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(4-phenylphenyl)sulfonylhex-2-enamide
• PubChem CID: 123253253
• Molecular Formula: C₃₉H₅₂N₄O₅S
• Molecular Weight: 688.94 g/mol
• Exact Mass: 688.37
• IUPAC Name: (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(4-phenylphenyl)sulfonylhex-2-enamide
• SMILES: CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1
• InChI: InChI=1S/C39H52N4O5S/c1-26(2)32(25-27(3)35(44)42-49(47,48)31-23-21-29(22-24-31)28-17-13-11-14-18-28)43(10)37(46)34(38(4,5)6)41-36(45)33(40-9)39(7,8)30-19-15-12-16-20-30/h11-26,32-34,40H,1-10H3,(H,41,45)(H,42,44)/t32-,33-,34-/m1/s1
• InChIKey: NFAVTMSKUUPUOD-CKOYEXALSA-N
• XLogP: 5.68
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.94
LogP ≤ 5	5.68
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 (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(4-phenylphenyl)sulfonylhex-2-enamide?

The IUPAC name of (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(4-phenylphenyl)sulfonylhex-2-enamide (CID 123253253) is (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(4-phenylphenyl)sulfonylhex-2-enamide.

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

The canonical SMILES for (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(4-phenylphenyl)sulfonylhex-2-enamide is CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C=C(C)C(=O)NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1.

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

The InChIKey is NFAVTMSKUUPUOD-CKOYEXALSA-N. The full InChI is InChI=1S/C39H52N4O5S/c1-26(2)32(25-27(3)35(44)42-49(47,48)31-23-21-29(22-24-31)28-17-13-11-14-18-28)43(10)37(46)34(38(4,5)6)41-36(45)33(40-9)39(7,8)30-19-15-12-16-20-30/h11-26,32-34,40H,1-10H3,(H,41,45)(H,42,44)/t32-,33-,34-/m1/s1.

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

(4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(4-phenylphenyl)sulfonylhex-2-enamide has a molecular weight of 688.94 g/mol, XLogP of 5.68, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethyl-N-(4-phenylphenyl)sulfonylhex-2-enamide is sourced from PubChem (CID 123253253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123253253 — identifiers, structure, computed properties (public domain)

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