2-[2-[[2-[[2-[[2-[[2-[[2-[butanoyl(methyl)amino]-2-[[1-(dimethylamino)cyclobutyl]methylsulfanyl]acetyl]-methylamino]-4-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl-methylamino]-N,4-dimethylpentanamide

C47H87N9O9S — CID 123297918

About 2-[2-[[2-[[2-[[2-[[2-[[2-[butanoyl(methyl)amino]-2-[[1-(dimethylamino)cyclobutyl]methylsulfanyl]acetyl]-methylamino]-4-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl-methylamino]-N,4-dimethylpentanamide

2-[2-[[2-[[2-[[2-[[2-[[2-[butanoyl(methyl)amino]-2-[[1-(dimethylamino)cyclobutyl]methylsulfanyl]acetyl]-methylamino]-4-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl-methylamino]-N,4-dimethylpentanamide (PubChem CID 123297918) has the molecular formula C47H87N9O9S and a molecular weight of 954.33 g/mol. Its IUPAC name is 2-[2-[[2-[[2-[[2-[[2-[[2-[butanoyl(methyl)amino]-2-[[1-(dimethylamino)cyclobutyl]methylsulfanyl]acetyl]-methylamino]-4-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl-methylamino]-N,4-dimethylpentanamide.

Molecular Properties

• Compound Name: 2-[2-[[2-[[2-[[2-[[2-[[2-[butanoyl(methyl)amino]-2-[[1-(dimethylamino)cyclobutyl]methylsulfanyl]acetyl]-methylamino]-4-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl-methylamino]-N,4-dimethylpentanamide
• PubChem CID: 123297918
• Molecular Formula: C47H87N9O9S
• Molecular Weight: 954.33 g/mol
• Exact Mass: 953.63
• IUPAC Name: 2-[2-[[2-[[2-[[2-[[2-[[2-[butanoyl(methyl)amino]-2-[[1-(dimethylamino)cyclobutyl]methylsulfanyl]acetyl]-methylamino]-4-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl-methylamino]-N,4-dimethylpentanamide
• SMILES: CCCC(=O)N(C)C(SCC1(N(C)C)CCC1)C(=O)N(C)C(C=O)(CC(C)(C)O)NC(C(=O)N(C)C(CC(C)C)C(=O)NC(C)(C=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)NC)C(C)C
• InChI: InChI=1S/C47H87N9O9S/c1-19-21-36(59)55(17)43(66-29-46(52(13)14)22-20-23-46)42(64)56(18)47(28-58,26-44(9,10)65)50-37(32(6)7)41(63)54(16)35(25-31(4)5)39(61)51-45(11,27-57)49-33(8)40(62)53(15)34(24-30(2)3)38(60)48-12/h27-28,30-35,37,43,49-50,65H,19-26,29H2,1-18H3,(H,48,60)(H,51,61)
• InChIKey: QIOGTVGDACIPPW-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 221.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.33
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[2-[[2-[[2-[[2-[butanoyl(methyl)amino]-2-[[1-(dimethylamino)cyclobutyl]methylsulfanyl]acetyl]-methylamino]-4-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl-methylamino]-N,4-dimethylpentanamide?

The IUPAC name of 2-[2-[[2-[[2-[[2-[[2-[[2-[butanoyl(methyl)amino]-2-[[1-(dimethylamino)cyclobutyl]methylsulfanyl]acetyl]-methylamino]-4-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl-methylamino]-N,4-dimethylpentanamide (CID 123297918) is 2-[2-[[2-[[2-[[2-[[2-[[2-[butanoyl(methyl)amino]-2-[[1-(dimethylamino)cyclobutyl]methylsulfanyl]acetyl]-methylamino]-4-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl-methylamino]-N,4-dimethylpentanamide.

What is the SMILES notation for 2-[2-[[2-[[2-[[2-[[2-[[2-[butanoyl(methyl)amino]-2-[[1-(dimethylamino)cyclobutyl]methylsulfanyl]acetyl]-methylamino]-4-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl-methylamino]-N,4-dimethylpentanamide?

The canonical SMILES for 2-[2-[[2-[[2-[[2-[[2-[[2-[butanoyl(methyl)amino]-2-[[1-(dimethylamino)cyclobutyl]methylsulfanyl]acetyl]-methylamino]-4-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl-methylamino]-N,4-dimethylpentanamide is CCCC(=O)N(C)C(SCC1(N(C)C)CCC1)C(=O)N(C)C(C=O)(CC(C)(C)O)NC(C(=O)N(C)C(CC(C)C)C(=O)NC(C)(C=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)NC)C(C)C.

What is the InChIKey of 2-[2-[[2-[[2-[[2-[[2-[[2-[butanoyl(methyl)amino]-2-[[1-(dimethylamino)cyclobutyl]methylsulfanyl]acetyl]-methylamino]-4-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl-methylamino]-N,4-dimethylpentanamide?

The InChIKey is QIOGTVGDACIPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H87N9O9S/c1-19-21-36(59)55(17)43(66-29-46(52(13)14)22-20-23-46)42(64)56(18)47(28-58,26-44(9,10)65)50-37(32(6)7)41(63)54(16)35(25-31(4)5)39(61)51-45(11,27-57)49-33(8)40(62)53(15)34(24-30(2)3)38(60)48-12/h27-28,30-35,37,43,49-50,65H,19-26,29H2,1-18H3,(H,48,60)(H,51,61).

What are the key properties of 2-[2-[[2-[[2-[[2-[[2-[[2-[butanoyl(methyl)amino]-2-[[1-(dimethylamino)cyclobutyl]methylsulfanyl]acetyl]-methylamino]-4-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl-methylamino]-N,4-dimethylpentanamide?

2-[2-[[2-[[2-[[2-[[2-[[2-[butanoyl(methyl)amino]-2-[[1-(dimethylamino)cyclobutyl]methylsulfanyl]acetyl]-methylamino]-4-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl-methylamino]-N,4-dimethylpentanamide has a molecular weight of 954.33 g/mol, XLogP of 2.42, 29 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[[2-[[2-[[2-[[2-[butanoyl(methyl)amino]-2-[[1-(dimethylamino)cyclobutyl]methylsulfanyl]acetyl]-methylamino]-4-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-1-oxopropan-2-yl]amino]propanoyl-methylamino]-N,4-dimethylpentanamide is sourced from PubChem (CID 123297918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).