N-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butyl]-N'-[3-[[7-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butylamino]-7-oxoheptanoyl]amino]-5-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]heptanediamide

C55H86N12O8S2Sn — CID 156890437

About N-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butyl]-N'-[3-[[7-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butylamino]-7-oxoheptanoyl]amino]-5-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]heptanediamide

N-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butyl]-N'-[3-[[7-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butylamino]-7-oxoheptanoyl]amino]-5-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]heptanediamide (PubChem CID 156890437) has the molecular formula C55H86N12O8S2Sn and a molecular weight of 1226.21 g/mol. Its IUPAC name is N-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butyl]-N'-[3-[[7-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butylamino]-7-oxoheptanoyl]amino]-5-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]heptanediamide.

Molecular Properties

• Compound Name: N-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butyl]-N'-[3-[[7-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butylamino]-7-oxoheptanoyl]amino]-5-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]heptanediamide
• PubChem CID: 156890437
• Molecular Formula: C55H86N12O8S2Sn
• Molecular Weight: 1226.21 g/mol
• Exact Mass: 1226.52
• IUPAC Name: N-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butyl]-N'-[3-[[7-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butylamino]-7-oxoheptanoyl]amino]-5-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]heptanediamide
• SMILES: C[Sn](C)(C)c1cccc(C(=O)NCCOCCOCCNC(=O)c2cc(NC(=O)CCCCCC(=O)NCCCC[C@@H]3SC[C@@H]4N=C(N)N[C@@H]43)cc(NC(=O)CCCCCC(=O)NCCCC[C@@H]3SC[C@@H]4N=C(N)N[C@@H]43)c2)c1
• InChI: InChI=1S/C52H77N12O8S2.3CH3.Sn/c53-51-61-39-33-73-41(47(39)63-51)16-10-12-22-55-43(65)18-6-2-8-20-45(67)59-37-30-36(50(70)58-25-27-72-29-28-71-26-24-57-49(69)35-14-4-1-5-15-35)31-38(32-37)60-46(68)21-9-3-7-19-44(66)56-23-13-11-17-42-48-40(34-74-42)62-52(54)64-48;;;;/h1,4,14-15,30-32,39-42,47-48H,2-3,6-13,16-29,33-34H2,(H,55,65)(H,56,66)(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H3,53,61,63)(H3,54,62,64);3*1H3;/t39-,40-,41-,42-,47-,48-;;;;/m0..../s1
• InChIKey: MVEGPYLVNYWWPR-VNNFBLMSSA-N
• XLogP: 4.32
• TPSA: 293.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.21
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butyl]-N'-[3-[[7-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butylamino]-7-oxoheptanoyl]amino]-5-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]heptanediamide?

The IUPAC name of N-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butyl]-N'-[3-[[7-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butylamino]-7-oxoheptanoyl]amino]-5-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]heptanediamide (CID 156890437) is N-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butyl]-N'-[3-[[7-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butylamino]-7-oxoheptanoyl]amino]-5-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]heptanediamide.

What is the SMILES notation for N-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butyl]-N'-[3-[[7-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butylamino]-7-oxoheptanoyl]amino]-5-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]heptanediamide?

The canonical SMILES for N-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butyl]-N'-[3-[[7-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butylamino]-7-oxoheptanoyl]amino]-5-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]heptanediamide is C[Sn](C)(C)c1cccc(C(=O)NCCOCCOCCNC(=O)c2cc(NC(=O)CCCCCC(=O)NCCCC[C@@H]3SC[C@@H]4N=C(N)N[C@@H]43)cc(NC(=O)CCCCCC(=O)NCCCC[C@@H]3SC[C@@H]4N=C(N)N[C@@H]43)c2)c1.

What is the InChIKey of N-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butyl]-N'-[3-[[7-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butylamino]-7-oxoheptanoyl]amino]-5-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]heptanediamide?

The InChIKey is MVEGPYLVNYWWPR-VNNFBLMSSA-N. The full InChI is InChI=1S/C52H77N12O8S2.3CH3.Sn/c53-51-61-39-33-73-41(47(39)63-51)16-10-12-22-55-43(65)18-6-2-8-20-45(67)59-37-30-36(50(70)58-25-27-72-29-28-71-26-24-57-49(69)35-14-4-1-5-15-35)31-38(32-37)60-46(68)21-9-3-7-19-44(66)56-23-13-11-17-42-48-40(34-74-42)62-52(54)64-48;;;;/h1,4,14-15,30-32,39-42,47-48H,2-3,6-13,16-29,33-34H2,(H,55,65)(H,56,66)(H,57,69)(H,58,70)(H,59,67)(H,60,68)(H3,53,61,63)(H3,54,62,64);3*1H3;/t39-,40-,41-,42-,47-,48-;;;;/m0..../s1.

What are the key properties of N-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butyl]-N'-[3-[[7-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butylamino]-7-oxoheptanoyl]amino]-5-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]heptanediamide?

N-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butyl]-N'-[3-[[7-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butylamino]-7-oxoheptanoyl]amino]-5-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]heptanediamide has a molecular weight of 1226.21 g/mol, XLogP of 4.32, 36 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butyl]-N'-[3-[[7-[4-[(3aR,6S,6aS)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-6-yl]butylamino]-7-oxoheptanoyl]amino]-5-[2-[2-[2-[(3-trimethylstannylbenzoyl)amino]ethoxy]ethoxy]ethylcarbamoyl]phenyl]heptanediamide is sourced from PubChem (CID 156890437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).