methyl N-[3-[[5-[9-fluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]-9-prop-2-enylfluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate

C35H35FN6O6P2 — CID 91201318

IUPACmethyl N-[3-[[5-[9-fluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]-9-prop-2-enylfluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate
SMILESC=CCC1(F)c2cc(C#Cc3cnc(PC(=O)CCCNC(=O)OC)[nH]3)ccc2-c2ccc(-c3cnc(PC(=O)CCNC(=O)OC)[nH]3)cc21
InChIInChI=1S/C35H35FN6O6P2/c1-4-14-35(36)26-17-21(7-10-23-19-39-31(41-23)49-29(43)6-5-15-37-33(45)47-2)8-11-24(26)25-12-9-22(18-27(25)35)28-20-40-32(42-28)50-30(44)13-16-38-34(46)48-3/h4,8-9,11-12,17-20,49-50H,1,5-6,13-16H2,2-3H3,(H,37,45)(H,38,46)(H,39,41)(H,40,42)
InChIKeyBCVDAXMDDSDNQZ-UHFFFAOYSA-N
MW716.65 g/mol
LogP4.51
Rot. Bonds14

About methyl N-[3-[[5-[9-fluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]-9-prop-2-enylfluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate

methyl N-[3-[[5-[9-fluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]-9-prop-2-enylfluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate (PubChem CID 91201318) has the molecular formula C35H35FN6O6P2 and a molecular weight of 716.65 g/mol. Its IUPAC name is methyl N-[3-[[5-[9-fluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]-9-prop-2-enylfluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[[5-[9-fluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]-9-prop-2-enylfluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate
PubChem CID91201318
Molecular FormulaC35H35FN6O6P2
Molecular Weight716.65 g/mol
Exact Mass716.21
IUPAC Namemethyl N-[3-[[5-[9-fluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]-9-prop-2-enylfluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate
SMILESC=CCC1(F)c2cc(C#Cc3cnc(PC(=O)CCCNC(=O)OC)[nH]3)ccc2-c2ccc(-c3cnc(PC(=O)CCNC(=O)OC)[nH]3)cc21
InChIInChI=1S/C35H35FN6O6P2/c1-4-14-35(36)26-17-21(7-10-23-19-39-31(41-23)49-29(43)6-5-15-37-33(45)47-2)8-11-24(26)25-12-9-22(18-27(25)35)28-20-40-32(42-28)50-30(44)13-16-38-34(46)48-3/h4,8-9,11-12,17-20,49-50H,1,5-6,13-16H2,2-3H3,(H,37,45)(H,38,46)(H,39,41)(H,40,42)
InChIKeyBCVDAXMDDSDNQZ-UHFFFAOYSA-N
XLogP4.51
TPSA168.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.65
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[3-[[5-[9-fluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]-9-prop-2-enylfluoren-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-fluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]-9-prop-2-enylfluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate?
The IUPAC name of methyl N-[3-[[5-[9-fluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]-9-prop-2-enylfluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate (CID 91201318) is methyl N-[3-[[5-[9-fluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]-9-prop-2-enylfluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate.
What is the SMILES notation for methyl N-[3-[[5-[9-fluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]-9-prop-2-enylfluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate?
The canonical SMILES for methyl N-[3-[[5-[9-fluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]-9-prop-2-enylfluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate is C=CCC1(F)c2cc(C#Cc3cnc(PC(=O)CCCNC(=O)OC)[nH]3)ccc2-c2ccc(-c3cnc(PC(=O)CCNC(=O)OC)[nH]3)cc21.
What is the InChIKey of methyl N-[3-[[5-[9-fluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]-9-prop-2-enylfluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate?
The InChIKey is BCVDAXMDDSDNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O6P2/c1-4-14-35(36)26-17-21(7-10-23-19-39-31(41-23)49-29(43)6-5-15-37-33(45)47-2)8-11-24(26)25-12-9-22(18-27(25)35)28-20-40-32(42-28)50-30(44)13-16-38-34(46)48-3/h4,8-9,11-12,17-20,49-50H,1,5-6,13-16H2,2-3H3,(H,37,45)(H,38,46)(H,39,41)(H,40,42).
What are the key properties of methyl N-[3-[[5-[9-fluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]-9-prop-2-enylfluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate?
methyl N-[3-[[5-[9-fluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]-9-prop-2-enylfluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate has a molecular weight of 716.65 g/mol, XLogP of 4.51, 14 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-fluoro-7-[2-[2-[4-(methoxycarbonylamino)butanoylphosphanyl]-1H-imidazol-5-yl]ethynyl]-9-prop-2-enylfluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate is sourced from PubChem (CID 91201318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).