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

C29H28F2N6O6P2 — CID 126543055

IUPACmethyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate
SMILESCOC(=O)NCCC(=O)Pc1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cnc(PC(=O)CCNC(=O)OC)[nH]4)ccc2-3)[nH]1
InChIInChI=1S/C29H28F2N6O6P2/c1-42-27(40)32-9-7-23(38)44-25-34-13-21(36-25)15-3-5-17-18-6-4-16(12-20(18)29(30,31)19(17)11-15)22-14-35-26(37-22)45-24(39)8-10-33-28(41)43-2/h3-6,11-14,44-45H,7-10H2,1-2H3,(H,32,40)(H,33,41)(H,34,36)(H,35,37)
InChIKeyHZPYFWCQJZBHKI-UHFFFAOYSA-N
MW656.52 g/mol
LogP3.74
Rot. Bonds12

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

methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate (PubChem CID 126543055) has the molecular formula C29H28F2N6O6P2 and a molecular weight of 656.52 g/mol. Its IUPAC name is methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate
PubChem CID126543055
Molecular FormulaC29H28F2N6O6P2
Molecular Weight656.52 g/mol
Exact Mass656.15
IUPAC Namemethyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate
SMILESCOC(=O)NCCC(=O)Pc1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cnc(PC(=O)CCNC(=O)OC)[nH]4)ccc2-3)[nH]1
InChIInChI=1S/C29H28F2N6O6P2/c1-42-27(40)32-9-7-23(38)44-25-34-13-21(36-25)15-3-5-17-18-6-4-16(12-20(18)29(30,31)19(17)11-15)22-14-35-26(37-22)45-24(39)8-10-33-28(41)43-2/h3-6,11-14,44-45H,7-10H2,1-2H3,(H,32,40)(H,33,41)(H,34,36)(H,35,37)
InChIKeyHZPYFWCQJZBHKI-UHFFFAOYSA-N
XLogP3.74
TPSA168.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.52
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate?
The IUPAC name of methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate (CID 126543055) is methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate.
What is the SMILES notation for methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate?
The canonical SMILES for methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate is COC(=O)NCCC(=O)Pc1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cnc(PC(=O)CCNC(=O)OC)[nH]4)ccc2-3)[nH]1.
What is the InChIKey of methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate?
The InChIKey is HZPYFWCQJZBHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O6P2/c1-42-27(40)32-9-7-23(38)44-25-34-13-21(36-25)15-3-5-17-18-6-4-16(12-20(18)29(30,31)19(17)11-15)22-14-35-26(37-22)45-24(39)8-10-33-28(41)43-2/h3-6,11-14,44-45H,7-10H2,1-2H3,(H,32,40)(H,33,41)(H,34,36)(H,35,37).
What are the key properties of methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate?
methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate has a molecular weight of 656.52 g/mol, XLogP of 3.74, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[[5-[9,9-difluoro-7-[2-[3-(methoxycarbonylamino)propanoylphosphanyl]-1H-imidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate is sourced from PubChem (CID 126543055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).