methyl N-[3-[[5-[7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate

C33H30N6O7P2 — CID 126542843

About methyl N-[3-[[5-[7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate

methyl N-[3-[[5-[7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate (PubChem CID 126542843) has the molecular formula C33H30N6O7P2 and a molecular weight of 684.59 g/mol. Its IUPAC name is methyl N-[3-[[5-[7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[[5-[7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate
• PubChem CID: 126542843
• Molecular Formula: C33H30N6O7P2
• Molecular Weight: 684.59 g/mol
• Exact Mass: 684.17
• IUPAC Name: methyl N-[3-[[5-[7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate
• SMILES: COC(=O)NCCC(=O)Pc1ncc(-c2ccc3c(c2)C(=O)c2cc(-c4ccc5nc(PC(=O)CCNC(=O)OC)[nH]c5c4)ccc2-3)[nH]1
• InChI: InChI=1S/C33H30N6O7P2/c1-45-32(43)34-11-9-27(40)47-30-36-16-26(39-30)19-4-7-21-20-6-3-17(13-22(20)29(42)23(21)14-19)18-5-8-24-25(15-18)38-31(37-24)48-28(41)10-12-35-33(44)46-2/h3-8,13-16,47-48H,9-12H2,1-2H3,(H,34,43)(H,35,44)(H,36,39)(H,37,38)
• InChIKey: KMXPABJLCSHVAA-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 185.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.59
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[5-[7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate?

The IUPAC name of methyl N-[3-[[5-[7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate (CID 126542843) is methyl N-[3-[[5-[7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate.

What is the SMILES notation for methyl N-[3-[[5-[7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate?

The canonical SMILES for methyl N-[3-[[5-[7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate is COC(=O)NCCC(=O)Pc1ncc(-c2ccc3c(c2)C(=O)c2cc(-c4ccc5nc(PC(=O)CCNC(=O)OC)[nH]c5c4)ccc2-3)[nH]1.

What is the InChIKey of methyl N-[3-[[5-[7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate?

The InChIKey is KMXPABJLCSHVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6O7P2/c1-45-32(43)34-11-9-27(40)47-30-36-16-26(39-30)19-4-7-21-20-6-3-17(13-22(20)29(42)23(21)14-19)18-5-8-24-25(15-18)38-31(37-24)48-28(41)10-12-35-33(44)46-2/h3-8,13-16,47-48H,9-12H2,1-2H3,(H,34,43)(H,35,44)(H,36,39)(H,37,38).

What are the key properties of methyl N-[3-[[5-[7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate?

methyl N-[3-[[5-[7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate has a molecular weight of 684.59 g/mol, XLogP of 3.98, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[[5-[7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-3H-benzimidazol-5-yl]-9-oxofluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate is sourced from PubChem (CID 126542843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).