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-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate

C57H85N13O13S2 — CID 118336130

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-(phenylmethoxycarbonylamino)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-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate (PubChem CID 118336130) has the molecular formula C57H85N13O13S2 and a molecular weight of 1224.52 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-(phenylmethoxycarbonylamino)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-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate
• PubChem CID: 118336130
• Molecular Formula: C57H85N13O13S2
• Molecular Weight: 1224.52 g/mol
• Exact Mass: 1223.58
• 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-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate
• SMILES: COC(=O)[C@H](CCCCNC(=O)c1cc(NC(=O)NCCOCCOCCNC(=O)OCc2ccccc2)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/C57H85N13O13S2/c1-79-52(75)40(65-46(71)20-8-6-18-44-48-42(34-84-44)67-54(58)69-48)16-10-12-22-60-50(73)37-30-38(32-39(31-37)64-56(77)62-24-26-81-28-29-82-27-25-63-57(78)83-33-36-14-4-3-5-15-36)51(74)61-23-13-11-17-41(53(76)80-2)66-47(72)21-9-7-19-45-49-43(35-85-45)68-55(59)70-49/h3-5,14-15,30-32,40-45,48-49H,6-13,16-29,33-35H2,1-2H3,(H,60,73)(H,61,74)(H,63,78)(H,65,71)(H,66,72)(H3,58,67,69)(H3,59,68,70)(H2,62,64,77)/t40-,41-,42-,43-,44-,45-,48-,49-/m0/s1
• InChIKey: SPMYHUYPGHTGLP-STZKXJPDSA-N
• XLogP: 2.55
• TPSA: 367.74 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 38
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.52
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-(phenylmethoxycarbonylamino)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-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate (CID 118336130) 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-(phenylmethoxycarbonylamino)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-(phenylmethoxycarbonylamino)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-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate is COC(=O)[C@H](CCCCNC(=O)c1cc(NC(=O)NCCOCCOCCNC(=O)OCc2ccccc2)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-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate?

The InChIKey is SPMYHUYPGHTGLP-STZKXJPDSA-N. The full InChI is InChI=1S/C57H85N13O13S2/c1-79-52(75)40(65-46(71)20-8-6-18-44-48-42(34-84-44)67-54(58)69-48)16-10-12-22-60-50(73)37-30-38(32-39(31-37)64-56(77)62-24-26-81-28-29-82-27-25-63-57(78)83-33-36-14-4-3-5-15-36)51(74)61-23-13-11-17-41(53(76)80-2)66-47(72)21-9-7-19-45-49-43(35-85-45)68-55(59)70-49/h3-5,14-15,30-32,40-45,48-49H,6-13,16-29,33-35H2,1-2H3,(H,60,73)(H,61,74)(H,63,78)(H,65,71)(H,66,72)(H3,58,67,69)(H3,59,68,70)(H2,62,64,77)/t40-,41-,42-,43-,44-,45-,48-,49-/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-(phenylmethoxycarbonylamino)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-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate has a molecular weight of 1224.52 g/mol, XLogP of 2.55, 38 rotatable bonds, 11 hydrogen bond donors, and 21 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-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoylamino]benzoyl]amino]hexanoate is sourced from PubChem (CID 118336130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).