methyl (2S)-2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[3-[[(5S)-5-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-methoxy-6-oxohexyl]carbamoyl]-5-[2-[2-[2-[3-(2H-triazol-4-yl)propanoylamino]ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate

C54H84N16O12S2 — CID 146274146

About methyl (2S)-2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[3-[[(5S)-5-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-methoxy-6-oxohexyl]carbamoyl]-5-[2-[2-[2-[3-(2H-triazol-4-yl)propanoylamino]ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate

methyl (2S)-2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[3-[[(5S)-5-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-methoxy-6-oxohexyl]carbamoyl]-5-[2-[2-[2-[3-(2H-triazol-4-yl)propanoylamino]ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate (PubChem CID 146274146) has the molecular formula C54H84N16O12S2 and a molecular weight of 1213.50 g/mol. Its IUPAC name is methyl (2S)-2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[3-[[(5S)-5-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-methoxy-6-oxohexyl]carbamoyl]-5-[2-[2-[2-[3-(2H-triazol-4-yl)propanoylamino]ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[3-[[(5S)-5-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-methoxy-6-oxohexyl]carbamoyl]-5-[2-[2-[2-[3-(2H-triazol-4-yl)propanoylamino]ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate
• PubChem CID: 146274146
• Molecular Formula: C54H84N16O12S2
• Molecular Weight: 1213.50 g/mol
• Exact Mass: 1212.59
• IUPAC Name: methyl (2S)-2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[3-[[(5S)-5-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-methoxy-6-oxohexyl]carbamoyl]-5-[2-[2-[2-[3-(2H-triazol-4-yl)propanoylamino]ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate
• SMILES: COC(=O)[C@H](CCCCNC(=O)c1cc(NC(=O)NCCOCCOCCNC(=O)CCc2cn[nH]n2)cc(C(=O)NCCCC[C@H](NC(=O)CCCC[C@@H]2SC[C@@H]3NC(N)=N[C@@H]32)C(=O)OC)c1)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(N)=N[C@@H]21
• InChI: InChI=1S/C54H84N16O12S2/c1-79-50(76)37(63-44(72)15-5-3-13-41-46-39(31-83-41)65-52(55)67-46)11-7-9-19-58-48(74)33-27-34(29-36(28-33)62-54(78)60-22-24-82-26-25-81-23-21-57-43(71)18-17-35-30-61-70-69-35)49(75)59-20-10-8-12-38(51(77)80-2)64-45(73)16-6-4-14-42-47-40(32-84-42)66-53(56)68-47/h27-30,37-42,46-47H,3-26,31-32H2,1-2H3,(H,57,71)(H,58,74)(H,59,75)(H,63,72)(H,64,73)(H3,55,65,67)(H3,56,66,68)(H2,60,62,78)(H,61,69,70)/t37-,38-,39-,40-,41-,42-,46-,47-/m0/s1
• InChIKey: XNVQMJGEAVDUPH-PIXLPKFYSA-N
• XLogP: 0.49
• TPSA: 400.08 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 39
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.50
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[3-[[(5S)-5-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-methoxy-6-oxohexyl]carbamoyl]-5-[2-[2-[2-[3-(2H-triazol-4-yl)propanoylamino]ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate?

The IUPAC name of methyl (2S)-2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[3-[[(5S)-5-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-methoxy-6-oxohexyl]carbamoyl]-5-[2-[2-[2-[3-(2H-triazol-4-yl)propanoylamino]ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate (CID 146274146) is methyl (2S)-2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[3-[[(5S)-5-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-methoxy-6-oxohexyl]carbamoyl]-5-[2-[2-[2-[3-(2H-triazol-4-yl)propanoylamino]ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate.

What is the SMILES notation for methyl (2S)-2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[3-[[(5S)-5-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-methoxy-6-oxohexyl]carbamoyl]-5-[2-[2-[2-[3-(2H-triazol-4-yl)propanoylamino]ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate?

The canonical SMILES for methyl (2S)-2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[3-[[(5S)-5-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-methoxy-6-oxohexyl]carbamoyl]-5-[2-[2-[2-[3-(2H-triazol-4-yl)propanoylamino]ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate is COC(=O)[C@H](CCCCNC(=O)c1cc(NC(=O)NCCOCCOCCNC(=O)CCc2cn[nH]n2)cc(C(=O)NCCCC[C@H](NC(=O)CCCC[C@@H]2SC[C@@H]3NC(N)=N[C@@H]32)C(=O)OC)c1)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(N)=N[C@@H]21.

What is the InChIKey of methyl (2S)-2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[3-[[(5S)-5-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-methoxy-6-oxohexyl]carbamoyl]-5-[2-[2-[2-[3-(2H-triazol-4-yl)propanoylamino]ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate?

The InChIKey is XNVQMJGEAVDUPH-PIXLPKFYSA-N. The full InChI is InChI=1S/C54H84N16O12S2/c1-79-50(76)37(63-44(72)15-5-3-13-41-46-39(31-83-41)65-52(55)67-46)11-7-9-19-58-48(74)33-27-34(29-36(28-33)62-54(78)60-22-24-82-26-25-81-23-21-57-43(71)18-17-35-30-61-70-69-35)49(75)59-20-10-8-12-38(51(77)80-2)64-45(73)16-6-4-14-42-47-40(32-84-42)66-53(56)68-47/h27-30,37-42,46-47H,3-26,31-32H2,1-2H3,(H,57,71)(H,58,74)(H,59,75)(H,63,72)(H,64,73)(H3,55,65,67)(H3,56,66,68)(H2,60,62,78)(H,61,69,70)/t37-,38-,39-,40-,41-,42-,46-,47-/m0/s1.

What are the key properties of methyl (2S)-2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[3-[[(5S)-5-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-methoxy-6-oxohexyl]carbamoyl]-5-[2-[2-[2-[3-(2H-triazol-4-yl)propanoylamino]ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate?

methyl (2S)-2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[3-[[(5S)-5-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-methoxy-6-oxohexyl]carbamoyl]-5-[2-[2-[2-[3-(2H-triazol-4-yl)propanoylamino]ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate has a molecular weight of 1213.50 g/mol, XLogP of 0.49, 39 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-[[3-[[(5S)-5-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]-6-methoxy-6-oxohexyl]carbamoyl]-5-[2-[2-[2-[3-(2H-triazol-4-yl)propanoylamino]ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate is sourced from PubChem (CID 146274146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).