5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[4-[1-[3-[2-[2-[2-[2-[4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide;formic acid

C56H89N9O22S — CID 174238525

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[4-[1-[3-[2-[2-[2-[2-[4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide;formic acid

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[4-[1-[3-[2-[2-[2-[2-[4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide;formic acid (PubChem CID 174238525) has the molecular formula C56H89N9O22S and a molecular weight of 1272.44 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[4-[1-[3-[2-[2-[2-[2-[4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide;formic acid.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[4-[1-[3-[2-[2-[2-[2-[4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide;formic acid
• PubChem CID: 174238525
• Molecular Formula: C56H89N9O22S
• Molecular Weight: 1272.44 g/mol
• Exact Mass: 1271.58
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[4-[1-[3-[2-[2-[2-[2-[4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide;formic acid
• SMILES: COc1cc(C(C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCOc2cc([N+](=O)[O-])c(C(C)N)cc2OC)c([N+](=O)[O-])cc1OCCCC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=CO
• InChI: InChI=1S/C55H87N9O20S.CH2O2/c1-38(56)40-33-45(74-3)47(35-43(40)63(70)71)83-17-7-11-51(66)58-16-22-79-26-30-82-32-31-80-27-23-76-19-13-53(68)60-39(2)41-34-46(75-4)48(36-44(41)64(72)73)84-18-8-12-52(67)59-15-21-78-25-29-81-28-24-77-20-14-57-50(65)10-6-5-9-49-54-42(37-85-49)61-55(69)62-54;2-1-3/h33-36,38-39,42,49,54H,5-32,37,56H2,1-4H3,(H,57,65)(H,58,66)(H,59,67)(H,60,68)(H2,61,62,69);1H,(H,2,3)/t38?,39?,42-,49-,54-;/m0./s1
• InChIKey: DOIYAKPIUPQHCY-KZSHYPOMSA-N
• XLogP: 3.02
• TPSA: 408.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 49
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1272.44
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[4-[1-[3-[2-[2-[2-[2-[4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide;formic acid?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[4-[1-[3-[2-[2-[2-[2-[4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide;formic acid (CID 174238525) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[4-[1-[3-[2-[2-[2-[2-[4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide;formic acid.

What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[4-[1-[3-[2-[2-[2-[2-[4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide;formic acid?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[4-[1-[3-[2-[2-[2-[2-[4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide;formic acid is COc1cc(C(C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCOc2cc([N+](=O)[O-])c(C(C)N)cc2OC)c([N+](=O)[O-])cc1OCCCC(=O)NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.O=CO.

What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[4-[1-[3-[2-[2-[2-[2-[4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide;formic acid?

The InChIKey is DOIYAKPIUPQHCY-KZSHYPOMSA-N. The full InChI is InChI=1S/C55H87N9O20S.CH2O2/c1-38(56)40-33-45(74-3)47(35-43(40)63(70)71)83-17-7-11-51(66)58-16-22-79-26-30-82-32-31-80-27-23-76-19-13-53(68)60-39(2)41-34-46(75-4)48(36-44(41)64(72)73)84-18-8-12-52(67)59-15-21-78-25-29-81-28-24-77-20-14-57-50(65)10-6-5-9-49-54-42(37-85-49)61-55(69)62-54;2-1-3/h33-36,38-39,42,49,54H,5-32,37,56H2,1-4H3,(H,57,65)(H,58,66)(H,59,67)(H,60,68)(H2,61,62,69);1H,(H,2,3)/t38?,39?,42-,49-,54-;/m0./s1.

What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[4-[1-[3-[2-[2-[2-[2-[4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide;formic acid?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[4-[1-[3-[2-[2-[2-[2-[4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide;formic acid has a molecular weight of 1272.44 g/mol, XLogP of 3.02, 49 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[4-[4-[1-[3-[2-[2-[2-[2-[4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-2-methoxy-5-nitrophenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide;formic acid is sourced from PubChem (CID 174238525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).