N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[3-(methylamino)propyl]amino]butanamide;propane

C45H77N7O6S — CID 144736581

About N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[3-(methylamino)propyl]amino]butanamide;propane

N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[3-(methylamino)propyl]amino]butanamide;propane (PubChem CID 144736581) has the molecular formula C45H77N7O6S and a molecular weight of 844.22 g/mol. Its IUPAC name is N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[3-(methylamino)propyl]amino]butanamide;propane.

Molecular Properties

• Compound Name: N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[3-(methylamino)propyl]amino]butanamide;propane
• PubChem CID: 144736581
• Molecular Formula: C45H77N7O6S
• Molecular Weight: 844.22 g/mol
• Exact Mass: 843.57
• IUPAC Name: N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[3-(methylamino)propyl]amino]butanamide;propane
• SMILES: CCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)CCCNC
• InChI: InChI=1S/C42H69N7O6S.C3H8/c1-11-29(4)38(48(8)36(51)27-45-41(53)37(28(2)3)47(7)22-16-20-43-6)34(54-9)26-35(50)49-23-15-19-33(49)39(55-10)30(5)40(52)46-32(42-44-21-24-56-42)25-31-17-13-12-14-18-31;1-3-2/h12-14,17-18,21,24,28-30,32-34,37-39,43H,11,15-16,19-20,22-23,25-27H2,1-10H3,(H,45,53)(H,46,52);3H2,1-2H3
• InChIKey: HJZMUTAOOQYZFW-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 145.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.22
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[3-(methylamino)propyl]amino]butanamide;propane?

The IUPAC name of N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[3-(methylamino)propyl]amino]butanamide;propane (CID 144736581) is N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[3-(methylamino)propyl]amino]butanamide;propane.

What is the SMILES notation for N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[3-(methylamino)propyl]amino]butanamide;propane?

The canonical SMILES for N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[3-(methylamino)propyl]amino]butanamide;propane is CCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)CNC(=O)C(C(C)C)N(C)CCCNC.

What is the InChIKey of N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[3-(methylamino)propyl]amino]butanamide;propane?

The InChIKey is HJZMUTAOOQYZFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H69N7O6S.C3H8/c1-11-29(4)38(48(8)36(51)27-45-41(53)37(28(2)3)47(7)22-16-20-43-6)34(54-9)26-35(50)49-23-15-19-33(49)39(55-10)30(5)40(52)46-32(42-44-21-24-56-42)25-31-17-13-12-14-18-31;1-3-2/h12-14,17-18,21,24,28-30,32-34,37-39,43H,11,15-16,19-20,22-23,25-27H2,1-10H3,(H,45,53)(H,46,52);3H2,1-2H3.

What are the key properties of N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[3-(methylamino)propyl]amino]butanamide;propane?

N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[3-(methylamino)propyl]amino]butanamide;propane has a molecular weight of 844.22 g/mol, XLogP of 5.56, 24 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3-methoxy-1-[2-[1-methoxy-2-methyl-3-oxo-3-[[2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]-3-methyl-2-[methyl-[3-(methylamino)propyl]amino]butanamide;propane is sourced from PubChem (CID 144736581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).