methyl N-[2-[[5-[2-[6-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate

C30H26N6O6P2 — CID 126542866

About methyl N-[2-[[5-[2-[6-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate

methyl N-[2-[[5-[2-[6-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate (PubChem CID 126542866) has the molecular formula C30H26N6O6P2 and a molecular weight of 628.52 g/mol. Its IUPAC name is methyl N-[2-[[5-[2-[6-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[[5-[2-[6-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate
• PubChem CID: 126542866
• Molecular Formula: C30H26N6O6P2
• Molecular Weight: 628.52 g/mol
• Exact Mass: 628.14
• IUPAC Name: methyl N-[2-[[5-[2-[6-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate
• SMILES: COC(=O)NCC(=O)Pc1ncc(C#Cc2ccc3cc(-c4ccc5nc(PC(=O)CNC(=O)OC)[nH]c5c4)ccc3c2)[nH]1
• InChI: InChI=1S/C30H26N6O6P2/c1-41-29(39)32-15-25(37)43-27-31-14-22(34-27)9-4-17-3-5-19-12-20(7-6-18(19)11-17)21-8-10-23-24(13-21)36-28(35-23)44-26(38)16-33-30(40)42-2/h3,5-8,10-14,43-44H,15-16H2,1-2H3,(H,31,34)(H,32,39)(H,33,40)(H,35,36)
• InChIKey: WIUJRLVLJDEYQX-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 168.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.52
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[5-[2-[6-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[[5-[2-[6-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate (CID 126542866) is methyl N-[2-[[5-[2-[6-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[[5-[2-[6-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[[5-[2-[6-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)Pc1ncc(C#Cc2ccc3cc(-c4ccc5nc(PC(=O)CNC(=O)OC)[nH]c5c4)ccc3c2)[nH]1.

What is the InChIKey of methyl N-[2-[[5-[2-[6-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate?

The InChIKey is WIUJRLVLJDEYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O6P2/c1-41-29(39)32-15-25(37)43-27-31-14-22(34-27)9-4-17-3-5-19-12-20(7-6-18(19)11-17)21-8-10-23-24(13-21)36-28(35-23)44-26(38)16-33-30(40)42-2/h3,5-8,10-14,43-44H,15-16H2,1-2H3,(H,31,34)(H,32,39)(H,33,40)(H,35,36).

What are the key properties of methyl N-[2-[[5-[2-[6-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate?

methyl N-[2-[[5-[2-[6-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate has a molecular weight of 628.52 g/mol, XLogP of 2.88, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[[5-[2-[6-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-3H-benzimidazol-5-yl]naphthalen-2-yl]ethynyl]-1H-imidazol-2-yl]phosphanyl]-2-oxoethyl]carbamate is sourced from PubChem (CID 126542866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).