N-[1-[[3-methoxy-1-[2-[2-methyl-3-oxo-3-[2-[4-(sulfanylmethyl)triazol-1-yl]ethylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

C33H60N8O5S — CID 177036943

About N-[1-[[3-methoxy-1-[2-[2-methyl-3-oxo-3-[2-[4-(sulfanylmethyl)triazol-1-yl]ethylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide

N-[1-[[3-methoxy-1-[2-[2-methyl-3-oxo-3-[2-[4-(sulfanylmethyl)triazol-1-yl]ethylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (PubChem CID 177036943) has the molecular formula C33H60N8O5S and a molecular weight of 680.96 g/mol. Its IUPAC name is N-[1-[[3-methoxy-1-[2-[2-methyl-3-oxo-3-[2-[4-(sulfanylmethyl)triazol-1-yl]ethylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

Molecular Properties

• Compound Name: N-[1-[[3-methoxy-1-[2-[2-methyl-3-oxo-3-[2-[4-(sulfanylmethyl)triazol-1-yl]ethylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• PubChem CID: 177036943
• Molecular Formula: C33H60N8O5S
• Molecular Weight: 680.96 g/mol
• Exact Mass: 680.44
• IUPAC Name: N-[1-[[3-methoxy-1-[2-[2-methyl-3-oxo-3-[2-[4-(sulfanylmethyl)triazol-1-yl]ethylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
• SMILES: CCCC(C(CC(=O)N1CCCC1CC(C)C(=O)NCCn1cc(CS)nn1)OC)N(C)C(=O)C(NC(=O)C(NC)C(C)C)C(C)C
• InChI: InChI=1S/C33H60N8O5S/c1-10-12-26(39(8)33(45)30(22(4)5)36-32(44)29(34-7)21(2)3)27(46-9)18-28(42)41-15-11-13-25(41)17-23(6)31(43)35-14-16-40-19-24(20-47)37-38-40/h19,21-23,25-27,29-30,34,47H,10-18,20H2,1-9H3,(H,35,43)(H,36,44)
• InChIKey: KWEXXWJMDFQHLK-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 150.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.96
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-methoxy-1-[2-[2-methyl-3-oxo-3-[2-[4-(sulfanylmethyl)triazol-1-yl]ethylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The IUPAC name of N-[1-[[3-methoxy-1-[2-[2-methyl-3-oxo-3-[2-[4-(sulfanylmethyl)triazol-1-yl]ethylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide (CID 177036943) is N-[1-[[3-methoxy-1-[2-[2-methyl-3-oxo-3-[2-[4-(sulfanylmethyl)triazol-1-yl]ethylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide.

What is the SMILES notation for N-[1-[[3-methoxy-1-[2-[2-methyl-3-oxo-3-[2-[4-(sulfanylmethyl)triazol-1-yl]ethylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The canonical SMILES for N-[1-[[3-methoxy-1-[2-[2-methyl-3-oxo-3-[2-[4-(sulfanylmethyl)triazol-1-yl]ethylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is CCCC(C(CC(=O)N1CCCC1CC(C)C(=O)NCCn1cc(CS)nn1)OC)N(C)C(=O)C(NC(=O)C(NC)C(C)C)C(C)C.

What is the InChIKey of N-[1-[[3-methoxy-1-[2-[2-methyl-3-oxo-3-[2-[4-(sulfanylmethyl)triazol-1-yl]ethylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

The InChIKey is KWEXXWJMDFQHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60N8O5S/c1-10-12-26(39(8)33(45)30(22(4)5)36-32(44)29(34-7)21(2)3)27(46-9)18-28(42)41-15-11-13-25(41)17-23(6)31(43)35-14-16-40-19-24(20-47)37-38-40/h19,21-23,25-27,29-30,34,47H,10-18,20H2,1-9H3,(H,35,43)(H,36,44).

What are the key properties of N-[1-[[3-methoxy-1-[2-[2-methyl-3-oxo-3-[2-[4-(sulfanylmethyl)triazol-1-yl]ethylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide?

N-[1-[[3-methoxy-1-[2-[2-methyl-3-oxo-3-[2-[4-(sulfanylmethyl)triazol-1-yl]ethylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide has a molecular weight of 680.96 g/mol, XLogP of 2.26, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[3-methoxy-1-[2-[2-methyl-3-oxo-3-[2-[4-(sulfanylmethyl)triazol-1-yl]ethylamino]propyl]pyrrolidin-1-yl]-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide is sourced from PubChem (CID 177036943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).