3-[1-[4-[[2-[bis(dimethylamino)methylideneamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfanylamino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane

C48H77N11O8S — CID 144975482

About 3-[1-[4-[[2-[bis(dimethylamino)methylideneamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfanylamino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane

3-[1-[4-[[2-[bis(dimethylamino)methylideneamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfanylamino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane (PubChem CID 144975482) has the molecular formula C48H77N11O8S and a molecular weight of 968.28 g/mol. Its IUPAC name is 3-[1-[4-[[2-[bis(dimethylamino)methylideneamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfanylamino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane.

Molecular Properties

• Compound Name: 3-[1-[4-[[2-[bis(dimethylamino)methylideneamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfanylamino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane
• PubChem CID: 144975482
• Molecular Formula: C48H77N11O8S
• Molecular Weight: 968.28 g/mol
• Exact Mass: 967.57
• IUPAC Name: 3-[1-[4-[[2-[bis(dimethylamino)methylideneamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfanylamino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane
• SMILES: CCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NSCCCn1cc(CN2C(=O)C=CC2=O)nn1)OC)N(C)C(=O)CN=C(N(C)C)N(C)C
• InChI: InChI=1S/C45H69N11O8S.C3H8/c1-11-30(2)41(53(8)40(60)27-46-45(51(4)5)52(6)7)36(63-9)26-39(59)55-23-15-19-35(55)42(64-10)31(3)43(61)47-34(25-32-17-13-12-14-18-32)44(62)49-65-24-16-22-54-28-33(48-50-54)29-56-37(57)20-21-38(56)58;1-3-2/h12-14,17-18,20-21,28,30-31,34-36,41-42H,11,15-16,19,22-27,29H2,1-10H3,(H,47,61)(H,49,62);3H2,1-2H3/t30?,31?,34-,35?,36?,41?,42?;/m0./s1
• InChIKey: YQKZAADXUJPLQE-GAEMWXCESA-N
• XLogP: 3.40
• TPSA: 204.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.28
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[[2-[bis(dimethylamino)methylideneamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfanylamino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane?

The IUPAC name of 3-[1-[4-[[2-[bis(dimethylamino)methylideneamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfanylamino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane (CID 144975482) is 3-[1-[4-[[2-[bis(dimethylamino)methylideneamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfanylamino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane.

What is the SMILES notation for 3-[1-[4-[[2-[bis(dimethylamino)methylideneamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfanylamino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane?

The canonical SMILES for 3-[1-[4-[[2-[bis(dimethylamino)methylideneamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfanylamino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane is CCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NSCCCn1cc(CN2C(=O)C=CC2=O)nn1)OC)N(C)C(=O)CN=C(N(C)C)N(C)C.

What is the InChIKey of 3-[1-[4-[[2-[bis(dimethylamino)methylideneamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfanylamino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane?

The InChIKey is YQKZAADXUJPLQE-GAEMWXCESA-N. The full InChI is InChI=1S/C45H69N11O8S.C3H8/c1-11-30(2)41(53(8)40(60)27-46-45(51(4)5)52(6)7)36(63-9)26-39(59)55-23-15-19-35(55)42(64-10)31(3)43(61)47-34(25-32-17-13-12-14-18-32)44(62)49-65-24-16-22-54-28-33(48-50-54)29-56-37(57)20-21-38(56)58;1-3-2/h12-14,17-18,20-21,28,30-31,34-36,41-42H,11,15-16,19,22-27,29H2,1-10H3,(H,47,61)(H,49,62);3H2,1-2H3/t30?,31?,34-,35?,36?,41?,42?;/m0./s1.

What are the key properties of 3-[1-[4-[[2-[bis(dimethylamino)methylideneamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfanylamino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane?

3-[1-[4-[[2-[bis(dimethylamino)methylideneamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfanylamino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane has a molecular weight of 968.28 g/mol, XLogP of 3.40, 24 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[4-[[2-[bis(dimethylamino)methylideneamino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-N-[(2S)-1-[3-[4-[(2,5-dioxopyrrol-1-yl)methyl]triazol-1-yl]propylsulfanylamino]-1-oxo-3-phenylpropan-2-yl]-3-methoxy-2-methylpropanamide;propane is sourced from PubChem (CID 144975482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).