methyl N-[3-[[5-[4-[5-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate

C31H28N6O6P2S2 — CID 126543362

About methyl N-[3-[[5-[4-[5-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate

methyl N-[3-[[5-[4-[5-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate (PubChem CID 126543362) has the molecular formula C31H28N6O6P2S2 and a molecular weight of 706.68 g/mol. Its IUPAC name is methyl N-[3-[[5-[4-[5-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[[5-[4-[5-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate
• PubChem CID: 126543362
• Molecular Formula: C31H28N6O6P2S2
• Molecular Weight: 706.68 g/mol
• Exact Mass: 706.10
• IUPAC Name: methyl N-[3-[[5-[4-[5-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate
• SMILES: COC(=O)NCCC(=O)Pc1ncc(-c2ccc(-c3cc4sc(-c5ccc6nc(PC(=O)CNC(=O)OC)[nH]c6c5)cc4s3)cc2)[nH]1
• InChI: InChI=1S/C31H28N6O6P2S2/c1-42-30(40)32-10-9-26(38)44-28-33-14-21(37-28)16-3-5-17(6-4-16)22-12-24-25(46-22)13-23(47-24)18-7-8-19-20(11-18)36-29(35-19)45-27(39)15-34-31(41)43-2/h3-8,11-14,44-45H,9-10,15H2,1-2H3,(H,32,40)(H,33,37)(H,34,41)(H,35,36)
• InChIKey: LVROQJMLMWBRSC-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 168.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.68
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[5-[4-[5-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate?

The IUPAC name of methyl N-[3-[[5-[4-[5-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate (CID 126543362) is methyl N-[3-[[5-[4-[5-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate.

What is the SMILES notation for methyl N-[3-[[5-[4-[5-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate?

The canonical SMILES for methyl N-[3-[[5-[4-[5-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate is COC(=O)NCCC(=O)Pc1ncc(-c2ccc(-c3cc4sc(-c5ccc6nc(PC(=O)CNC(=O)OC)[nH]c6c5)cc4s3)cc2)[nH]1.

What is the InChIKey of methyl N-[3-[[5-[4-[5-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate?

The InChIKey is LVROQJMLMWBRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O6P2S2/c1-42-30(40)32-10-9-26(38)44-28-33-14-21(37-28)16-3-5-17(6-4-16)22-12-24-25(46-22)13-23(47-24)18-7-8-19-20(11-18)36-29(35-19)45-27(39)15-34-31(41)43-2/h3-8,11-14,44-45H,9-10,15H2,1-2H3,(H,32,40)(H,33,37)(H,34,41)(H,35,36).

What are the key properties of methyl N-[3-[[5-[4-[5-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate?

methyl N-[3-[[5-[4-[5-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate has a molecular weight of 706.68 g/mol, XLogP of 5.33, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[[5-[4-[5-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate is sourced from PubChem (CID 126543362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).