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

C30H26F2N6O6P2 — CID 126543124

IUPACmethyl N-[3-[[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate
SMILESCOC(=O)NCCC(=O)Pc1ncc(-c2ccc3c(c2)C(F)(F)c2cc(C#Cc4cnc(PC(=O)CNC(=O)OC)[nH]4)ccc2-3)[nH]1
InChIInChI=1S/C30H26F2N6O6P2/c1-43-28(41)33-10-9-24(39)45-27-35-14-23(38-27)17-5-8-20-19-7-4-16(11-21(19)30(31,32)22(20)12-17)3-6-18-13-34-26(37-18)46-25(40)15-36-29(42)44-2/h4-5,7-8,11-14,45-46H,9-10,15H2,1-2H3,(H,33,41)(H,34,37)(H,35,38)(H,36,42)
InChIKeyDJZMQKNRINVEML-UHFFFAOYSA-N
MW666.52 g/mol
LogP3.08
Rot. Bonds10

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

methyl N-[3-[[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate (PubChem CID 126543124) has the molecular formula C30H26F2N6O6P2 and a molecular weight of 666.52 g/mol. Its IUPAC name is methyl N-[3-[[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate
PubChem CID126543124
Molecular FormulaC30H26F2N6O6P2
Molecular Weight666.52 g/mol
Exact Mass666.14
IUPAC Namemethyl N-[3-[[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate
SMILESCOC(=O)NCCC(=O)Pc1ncc(-c2ccc3c(c2)C(F)(F)c2cc(C#Cc4cnc(PC(=O)CNC(=O)OC)[nH]4)ccc2-3)[nH]1
InChIInChI=1S/C30H26F2N6O6P2/c1-43-28(41)33-10-9-24(39)45-27-35-14-23(38-27)17-5-8-20-19-7-4-16(11-21(19)30(31,32)22(20)12-17)3-6-18-13-34-26(37-18)46-25(40)15-36-29(42)44-2/h4-5,7-8,11-14,45-46H,9-10,15H2,1-2H3,(H,33,41)(H,34,37)(H,35,38)(H,36,42)
InChIKeyDJZMQKNRINVEML-UHFFFAOYSA-N
XLogP3.08
TPSA168.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.52
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl N-[3-[[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-1H-imidazol-5-yl]ethynyl]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-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate?
The IUPAC name of methyl N-[3-[[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate (CID 126543124) is methyl N-[3-[[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-1H-imidazol-5-yl]ethynyl]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-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate?
The canonical SMILES for methyl N-[3-[[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate is COC(=O)NCCC(=O)Pc1ncc(-c2ccc3c(c2)C(F)(F)c2cc(C#Cc4cnc(PC(=O)CNC(=O)OC)[nH]4)ccc2-3)[nH]1.
What is the InChIKey of methyl N-[3-[[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate?
The InChIKey is DJZMQKNRINVEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N6O6P2/c1-43-28(41)33-10-9-24(39)45-27-35-14-23(38-27)17-5-8-20-19-7-4-16(11-21(19)30(31,32)22(20)12-17)3-6-18-13-34-26(37-18)46-25(40)15-36-29(42)44-2/h4-5,7-8,11-14,45-46H,9-10,15H2,1-2H3,(H,33,41)(H,34,37)(H,35,38)(H,36,42).
What are the key properties of methyl N-[3-[[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate?
methyl N-[3-[[5-[9,9-difluoro-7-[2-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate has a molecular weight of 666.52 g/mol, XLogP of 3.08, 10 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-[2-[2-(methoxycarbonylamino)acetyl]phosphanyl-1H-imidazol-5-yl]ethynyl]fluoren-2-yl]-1H-imidazol-2-yl]phosphanyl]-3-oxopropyl]carbamate is sourced from PubChem (CID 126543124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).