[(5S)-6-[[(2S)-1-[[2-[[6-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[(2-azidoacetyl)amino]-6-oxohexyl]-trimethylazanium

C45H84N15O10S+ — CID 122202058

About [(5S)-6-[[(2S)-1-[[2-[[6-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[(2-azidoacetyl)amino]-6-oxohexyl]-trimethylazanium

[(5S)-6-[[(2S)-1-[[2-[[6-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[(2-azidoacetyl)amino]-6-oxohexyl]-trimethylazanium (PubChem CID 122202058) has the molecular formula C45H84N15O10S+ and a molecular weight of 1027.33 g/mol. Its IUPAC name is [(5S)-6-[[(2S)-1-[[2-[[6-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[(2-azidoacetyl)amino]-6-oxohexyl]-trimethylazanium.

Molecular Properties

• Compound Name: [(5S)-6-[[(2S)-1-[[2-[[6-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[(2-azidoacetyl)amino]-6-oxohexyl]-trimethylazanium
• PubChem CID: 122202058
• Molecular Formula: C45H84N15O10S+
• Molecular Weight: 1027.33 g/mol
• Exact Mass: 1026.62
• IUPAC Name: [(5S)-6-[[(2S)-1-[[2-[[6-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[(2-azidoacetyl)amino]-6-oxohexyl]-trimethylazanium
• SMILES: C[N+](C)(C)CCCC[C@H](NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C45H83N15O10S/c1-60(2,3)23-10-8-14-34(55-40(64)31-54-59-48)43(66)56-33(15-11-20-52-44(46)47)42(65)53-30-39(63)51-19-9-4-5-17-37(61)49-21-12-24-68-26-28-70-29-27-69-25-13-22-50-38(62)18-7-6-16-36-41-35(32-71-36)57-45(67)58-41/h33-36,41H,4-32H2,1-3H3,(H11-,46,47,49,50,51,52,53,55,56,57,58,61,62,63,64,65,66,67)/p+1/t33-,34-,35-,36-,41-/m0/s1
• InChIKey: XAGDKNKLHGQZSW-JPEKXRIASA-O
• XLogP: -0.22
• TPSA: 356.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 42
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1027.33
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-6-[[(2S)-1-[[2-[[6-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[(2-azidoacetyl)amino]-6-oxohexyl]-trimethylazanium?

The IUPAC name of [(5S)-6-[[(2S)-1-[[2-[[6-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[(2-azidoacetyl)amino]-6-oxohexyl]-trimethylazanium (CID 122202058) is [(5S)-6-[[(2S)-1-[[2-[[6-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[(2-azidoacetyl)amino]-6-oxohexyl]-trimethylazanium.

What is the SMILES notation for [(5S)-6-[[(2S)-1-[[2-[[6-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[(2-azidoacetyl)amino]-6-oxohexyl]-trimethylazanium?

The canonical SMILES for [(5S)-6-[[(2S)-1-[[2-[[6-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[(2-azidoacetyl)amino]-6-oxohexyl]-trimethylazanium is C[N+](C)(C)CCCC[C@H](NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of [(5S)-6-[[(2S)-1-[[2-[[6-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[(2-azidoacetyl)amino]-6-oxohexyl]-trimethylazanium?

The InChIKey is XAGDKNKLHGQZSW-JPEKXRIASA-O. The full InChI is InChI=1S/C45H83N15O10S/c1-60(2,3)23-10-8-14-34(55-40(64)31-54-59-48)43(66)56-33(15-11-20-52-44(46)47)42(65)53-30-39(63)51-19-9-4-5-17-37(61)49-21-12-24-68-26-28-70-29-27-69-25-13-22-50-38(62)18-7-6-16-36-41-35(32-71-36)57-45(67)58-41/h33-36,41H,4-32H2,1-3H3,(H11-,46,47,49,50,51,52,53,55,56,57,58,61,62,63,64,65,66,67)/p+1/t33-,34-,35-,36-,41-/m0/s1.

What are the key properties of [(5S)-6-[[(2S)-1-[[2-[[6-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[(2-azidoacetyl)amino]-6-oxohexyl]-trimethylazanium?

[(5S)-6-[[(2S)-1-[[2-[[6-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[(2-azidoacetyl)amino]-6-oxohexyl]-trimethylazanium has a molecular weight of 1027.33 g/mol, XLogP of -0.22, 42 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-6-[[(2S)-1-[[2-[[6-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-6-oxohexyl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-[(2-azidoacetyl)amino]-6-oxohexyl]-trimethylazanium is sourced from PubChem (CID 122202058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).