N-[2-[(2-acetamidoacetyl)amino]ethyl]-3-[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-5,5-dimethyl-2-oxohexyl]sulfanylpropanamide

C₃₄H₄₂F₂N₄O₄S — CID 155061647

About N-[2-[(2-acetamidoacetyl)amino]ethyl]-3-[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-5,5-dimethyl-2-oxohexyl]sulfanylpropanamide

N-[2-[(2-acetamidoacetyl)amino]ethyl]-3-[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-5,5-dimethyl-2-oxohexyl]sulfanylpropanamide (PubChem CID 155061647) has the molecular formula C₃₄H₄₂F₂N₄O₄S and a molecular weight of 640.80 g/mol. Its IUPAC name is N-[2-[(2-acetamidoacetyl)amino]ethyl]-3-[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-5,5-dimethyl-2-oxohexyl]sulfanylpropanamide.

Molecular Properties

• Compound Name: N-[2-[(2-acetamidoacetyl)amino]ethyl]-3-[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-5,5-dimethyl-2-oxohexyl]sulfanylpropanamide
• PubChem CID: 155061647
• Molecular Formula: C₃₄H₄₂F₂N₄O₄S
• Molecular Weight: 640.80 g/mol
• Exact Mass: 640.29
• IUPAC Name: N-[2-[(2-acetamidoacetyl)amino]ethyl]-3-[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-5,5-dimethyl-2-oxohexyl]sulfanylpropanamide
• SMILES: CC(=O)NCC(=O)NCCNC(=O)CCSCC(=O)C[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C34H42F2N4O4S/c1-23(41)39-19-33(44)38-14-13-37-32(43)12-15-45-22-27(42)18-29(34(2,3)4)31-16-25(28-17-26(35)10-11-30(28)36)21-40(31)20-24-8-6-5-7-9-24/h5-11,16-17,21,29H,12-15,18-20,22H2,1-4H3,(H,37,43)(H,38,44)(H,39,41)/t29-/m0/s1
• InChIKey: KOBUFCTXCYFQNT-LJAQVGFWSA-N
• XLogP: 5.06
• TPSA: 109.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.80
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-acetamidoacetyl)amino]ethyl]-3-[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-5,5-dimethyl-2-oxohexyl]sulfanylpropanamide?

The IUPAC name of N-[2-[(2-acetamidoacetyl)amino]ethyl]-3-[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-5,5-dimethyl-2-oxohexyl]sulfanylpropanamide (CID 155061647) is N-[2-[(2-acetamidoacetyl)amino]ethyl]-3-[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-5,5-dimethyl-2-oxohexyl]sulfanylpropanamide.

What is the SMILES notation for N-[2-[(2-acetamidoacetyl)amino]ethyl]-3-[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-5,5-dimethyl-2-oxohexyl]sulfanylpropanamide?

The canonical SMILES for N-[2-[(2-acetamidoacetyl)amino]ethyl]-3-[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-5,5-dimethyl-2-oxohexyl]sulfanylpropanamide is CC(=O)NCC(=O)NCCNC(=O)CCSCC(=O)C[C@@H](c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of N-[2-[(2-acetamidoacetyl)amino]ethyl]-3-[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-5,5-dimethyl-2-oxohexyl]sulfanylpropanamide?

The InChIKey is KOBUFCTXCYFQNT-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H42F2N4O4S/c1-23(41)39-19-33(44)38-14-13-37-32(43)12-15-45-22-27(42)18-29(34(2,3)4)31-16-25(28-17-26(35)10-11-30(28)36)21-40(31)20-24-8-6-5-7-9-24/h5-11,16-17,21,29H,12-15,18-20,22H2,1-4H3,(H,37,43)(H,38,44)(H,39,41)/t29-/m0/s1.

What are the key properties of N-[2-[(2-acetamidoacetyl)amino]ethyl]-3-[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-5,5-dimethyl-2-oxohexyl]sulfanylpropanamide?

N-[2-[(2-acetamidoacetyl)amino]ethyl]-3-[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-5,5-dimethyl-2-oxohexyl]sulfanylpropanamide has a molecular weight of 640.80 g/mol, XLogP of 5.06, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2-acetamidoacetyl)amino]ethyl]-3-[(4R)-4-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-5,5-dimethyl-2-oxohexyl]sulfanylpropanamide is sourced from PubChem (CID 155061647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155061647 — identifiers, structure, computed properties (public domain)

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