methyl N-[3-[6-[5-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1-methylbenzimidazol-2-yl]phosphanyl-3-oxopropyl]carbamate

C27H28N6O6P2S2 — CID 163734522

About methyl N-[3-[6-[5-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1-methylbenzimidazol-2-yl]phosphanyl-3-oxopropyl]carbamate

methyl N-[3-[6-[5-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1-methylbenzimidazol-2-yl]phosphanyl-3-oxopropyl]carbamate (PubChem CID 163734522) has the molecular formula C27H28N6O6P2S2 and a molecular weight of 658.64 g/mol. Its IUPAC name is methyl N-[3-[6-[5-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1-methylbenzimidazol-2-yl]phosphanyl-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[6-[5-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1-methylbenzimidazol-2-yl]phosphanyl-3-oxopropyl]carbamate
• PubChem CID: 163734522
• Molecular Formula: C27H28N6O6P2S2
• Molecular Weight: 658.64 g/mol
• Exact Mass: 658.10
• IUPAC Name: methyl N-[3-[6-[5-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1-methylbenzimidazol-2-yl]phosphanyl-3-oxopropyl]carbamate
• SMILES: COC(=O)NCCC(=O)Pc1ncc(-c2cc3sc(-c4ccc5nc(PC(=O)CCNC(=O)OC)n(C)c5c4)cc3s2)[nH]1
• InChI: InChI=1S/C27H28N6O6P2S2/c1-33-17-10-14(4-5-15(17)32-25(33)41-23(35)7-9-29-27(37)39-3)18-11-20-21(42-18)12-19(43-20)16-13-30-24(31-16)40-22(34)6-8-28-26(36)38-2/h4-5,10-13,40-41H,6-9H2,1-3H3,(H,28,36)(H,29,37)(H,30,31)
• InChIKey: LCKPVGISAAEPEP-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 157.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.64
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[6-[5-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1-methylbenzimidazol-2-yl]phosphanyl-3-oxopropyl]carbamate?

The IUPAC name of methyl N-[3-[6-[5-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1-methylbenzimidazol-2-yl]phosphanyl-3-oxopropyl]carbamate (CID 163734522) is methyl N-[3-[6-[5-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1-methylbenzimidazol-2-yl]phosphanyl-3-oxopropyl]carbamate.

What is the SMILES notation for methyl N-[3-[6-[5-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1-methylbenzimidazol-2-yl]phosphanyl-3-oxopropyl]carbamate?

The canonical SMILES for methyl N-[3-[6-[5-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1-methylbenzimidazol-2-yl]phosphanyl-3-oxopropyl]carbamate is COC(=O)NCCC(=O)Pc1ncc(-c2cc3sc(-c4ccc5nc(PC(=O)CCNC(=O)OC)n(C)c5c4)cc3s2)[nH]1.

What is the InChIKey of methyl N-[3-[6-[5-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1-methylbenzimidazol-2-yl]phosphanyl-3-oxopropyl]carbamate?

The InChIKey is LCKPVGISAAEPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O6P2S2/c1-33-17-10-14(4-5-15(17)32-25(33)41-23(35)7-9-29-27(37)39-3)18-11-20-21(42-18)12-19(43-20)16-13-30-24(31-16)40-22(34)6-8-28-26(36)38-2/h4-5,10-13,40-41H,6-9H2,1-3H3,(H,28,36)(H,29,37)(H,30,31).

What are the key properties of methyl N-[3-[6-[5-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1-methylbenzimidazol-2-yl]phosphanyl-3-oxopropyl]carbamate?

methyl N-[3-[6-[5-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1-methylbenzimidazol-2-yl]phosphanyl-3-oxopropyl]carbamate has a molecular weight of 658.64 g/mol, XLogP of 4.06, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[6-[5-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1-methylbenzimidazol-2-yl]phosphanyl-3-oxopropyl]carbamate is sourced from PubChem (CID 163734522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).