benzyl-[2-[2-[2-[[3,5-bis[2-[2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethyl]carbamic acid

C51H77N13O11S2 — CID 129137903

About benzyl-[2-[2-[2-[[3,5-bis[2-[2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethyl]carbamic acid

benzyl-[2-[2-[2-[[3,5-bis[2-[2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethyl]carbamic acid (PubChem CID 129137903) has the molecular formula C51H77N13O11S2 and a molecular weight of 1112.39 g/mol. Its IUPAC name is benzyl-[2-[2-[2-[[3,5-bis[2-[2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethyl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[2-[2-[2-[[3,5-bis[2-[2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethyl]carbamic acid
• PubChem CID: 129137903
• Molecular Formula: C51H77N13O11S2
• Molecular Weight: 1112.39 g/mol
• Exact Mass: 1111.53
• IUPAC Name: benzyl-[2-[2-[2-[[3,5-bis[2-[2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethyl]carbamic acid
• SMILES: NC1=N[C@H]2[C@H](CS[C@H]2CCCCC(=O)NCCOCCNC(=O)c2cc(NC(=O)NCCOCCOCCN(Cc3ccccc3)C(=O)O)cc(C(=O)NCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(N)=N[C@@H]43)c2)N1
• InChI: InChI=1S/C51H77N13O11S2/c52-48-60-38-32-76-40(44(38)62-48)10-4-6-12-42(65)54-14-20-72-22-16-56-46(67)35-28-36(47(68)57-17-23-73-21-15-55-43(66)13-7-5-11-41-45-39(33-77-41)61-49(53)63-45)30-37(29-35)59-50(69)58-18-24-74-26-27-75-25-19-64(51(70)71)31-34-8-2-1-3-9-34/h1-3,8-9,28-30,38-41,44-45H,4-7,10-27,31-33H2,(H,54,65)(H,55,66)(H,56,67)(H,57,68)(H,70,71)(H3,52,60,62)(H3,53,61,63)(H2,58,59,69)/t38-,39-,40-,41-,44-,45-/m0/s1
• InChIKey: VQTSMCIENOSGIV-ZKRMZEQCSA-N
• XLogP: 1.41
• TPSA: 335.81 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 36
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1112.39
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[2-[2-[[3,5-bis[2-[2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethyl]carbamic acid?

The IUPAC name of benzyl-[2-[2-[2-[[3,5-bis[2-[2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethyl]carbamic acid (CID 129137903) is benzyl-[2-[2-[2-[[3,5-bis[2-[2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethyl]carbamic acid.

What is the SMILES notation for benzyl-[2-[2-[2-[[3,5-bis[2-[2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethyl]carbamic acid?

The canonical SMILES for benzyl-[2-[2-[2-[[3,5-bis[2-[2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethyl]carbamic acid is NC1=N[C@H]2[C@H](CS[C@H]2CCCCC(=O)NCCOCCNC(=O)c2cc(NC(=O)NCCOCCOCCN(Cc3ccccc3)C(=O)O)cc(C(=O)NCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(N)=N[C@@H]43)c2)N1.

What is the InChIKey of benzyl-[2-[2-[2-[[3,5-bis[2-[2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethyl]carbamic acid?

The InChIKey is VQTSMCIENOSGIV-ZKRMZEQCSA-N. The full InChI is InChI=1S/C51H77N13O11S2/c52-48-60-38-32-76-40(44(38)62-48)10-4-6-12-42(65)54-14-20-72-22-16-56-46(67)35-28-36(47(68)57-17-23-73-21-15-55-43(66)13-7-5-11-41-45-39(33-77-41)61-49(53)63-45)30-37(29-35)59-50(69)58-18-24-74-26-27-75-25-19-64(51(70)71)31-34-8-2-1-3-9-34/h1-3,8-9,28-30,38-41,44-45H,4-7,10-27,31-33H2,(H,54,65)(H,55,66)(H,56,67)(H,57,68)(H,70,71)(H3,52,60,62)(H3,53,61,63)(H2,58,59,69)/t38-,39-,40-,41-,44-,45-/m0/s1.

What are the key properties of benzyl-[2-[2-[2-[[3,5-bis[2-[2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethyl]carbamic acid?

benzyl-[2-[2-[2-[[3,5-bis[2-[2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethyl]carbamic acid has a molecular weight of 1112.39 g/mol, XLogP of 1.41, 36 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[2-[2-[2-[[3,5-bis[2-[2-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethylcarbamoyl]phenyl]carbamoylamino]ethoxy]ethoxy]ethyl]carbamic acid is sourced from PubChem (CID 129137903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).