N-[2-[2-[2-[bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]butylamino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-3-iodobenzamide

C45H73IN12O7S2 — CID 167180596

About N-[2-[2-[2-[bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]butylamino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-3-iodobenzamide

N-[2-[2-[2-[bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]butylamino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-3-iodobenzamide (PubChem CID 167180596) has the molecular formula C45H73IN12O7S2 and a molecular weight of 1085.19 g/mol. Its IUPAC name is N-[2-[2-[2-[bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]butylamino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-3-iodobenzamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]butylamino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-3-iodobenzamide
• PubChem CID: 167180596
• Molecular Formula: C45H73IN12O7S2
• Molecular Weight: 1085.19 g/mol
• Exact Mass: 1084.42
• IUPAC Name: N-[2-[2-[2-[bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]butylamino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-3-iodobenzamide
• SMILES: NC1=N[C@H]2[C@H](CS[C@H]2CCCCC(=O)NCCCCNC(=O)CN(CCOCCOCCNC(=O)c2cccc(I)c2)CC(=O)NCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(N)=N[C@@H]32)N1
• InChI: InChI=1S/C45H73IN12O7S2/c46-32-11-9-10-31(26-32)43(63)53-20-22-64-24-25-65-23-21-58(27-39(61)51-18-7-5-16-49-37(59)14-3-1-12-35-41-33(29-66-35)54-44(47)56-41)28-40(62)52-19-8-6-17-50-38(60)15-4-2-13-36-42-34(30-67-36)55-45(48)57-42/h9-11,26,33-36,41-42H,1-8,12-25,27-30H2,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,53,63)(H3,47,54,56)(H3,48,55,57)/t33-,34-,35-,36-,41-,42-/m0/s1
• InChIKey: HBYHFHRPRWNFGN-ZPWDPTLESA-N
• XLogP: 1.04
• TPSA: 268.02 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.19
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]butylamino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-3-iodobenzamide?

The IUPAC name of N-[2-[2-[2-[bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]butylamino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-3-iodobenzamide (CID 167180596) is N-[2-[2-[2-[bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]butylamino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-3-iodobenzamide.

What is the SMILES notation for N-[2-[2-[2-[bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]butylamino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-3-iodobenzamide?

The canonical SMILES for N-[2-[2-[2-[bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]butylamino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-3-iodobenzamide is NC1=N[C@H]2[C@H](CS[C@H]2CCCCC(=O)NCCCCNC(=O)CN(CCOCCOCCNC(=O)c2cccc(I)c2)CC(=O)NCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(N)=N[C@@H]32)N1.

What is the InChIKey of N-[2-[2-[2-[bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]butylamino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-3-iodobenzamide?

The InChIKey is HBYHFHRPRWNFGN-ZPWDPTLESA-N. The full InChI is InChI=1S/C45H73IN12O7S2/c46-32-11-9-10-31(26-32)43(63)53-20-22-64-24-25-65-23-21-58(27-39(61)51-18-7-5-16-49-37(59)14-3-1-12-35-41-33(29-66-35)54-44(47)56-41)28-40(62)52-19-8-6-17-50-38(60)15-4-2-13-36-42-34(30-67-36)55-45(48)57-42/h9-11,26,33-36,41-42H,1-8,12-25,27-30H2,(H,49,59)(H,50,60)(H,51,61)(H,52,62)(H,53,63)(H3,47,54,56)(H3,48,55,57)/t33-,34-,35-,36-,41-,42-/m0/s1.

What are the key properties of N-[2-[2-[2-[bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]butylamino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-3-iodobenzamide?

N-[2-[2-[2-[bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]butylamino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-3-iodobenzamide has a molecular weight of 1085.19 g/mol, XLogP of 1.04, 34 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[bis[2-[4-[5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]butylamino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]-3-iodobenzamide is sourced from PubChem (CID 167180596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).