3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl 2-methylprop-2-enoate

C40H38N6O7 — CID 58098517

IUPAC3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCNC(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)NCCCOC(=O)Nc3ccc4c(c3)Cc3cc(OC#N)ccc3-4)ccc1-2
InChIInChI=1S/C40H38N6O7/c1-24(2)37(47)51-15-3-13-42-38(48)44-29-5-9-33-25(19-29)17-26-20-30(6-10-34(26)33)45-39(49)43-14-4-16-52-40(50)46-31-7-11-35-27(21-31)18-28-22-32(53-23-41)8-12-36(28)35/h5-12,19-22H,1,3-4,13-18H2,2H3,(H,46,50)(H2,42,44,48)(H2,43,45,49)
InChIKeyGESSOHPMAJCZGO-UHFFFAOYSA-N
MW714.78 g/mol
LogP7.08
Rot. Bonds13

About 3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl 2-methylprop-2-enoate

3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl 2-methylprop-2-enoate (PubChem CID 58098517) has the molecular formula C40H38N6O7 and a molecular weight of 714.78 g/mol. Its IUPAC name is 3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl 2-methylprop-2-enoate
PubChem CID58098517
Molecular FormulaC40H38N6O7
Molecular Weight714.78 g/mol
Exact Mass714.28
IUPAC Name3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCNC(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)NCCCOC(=O)Nc3ccc4c(c3)Cc3cc(OC#N)ccc3-4)ccc1-2
InChIInChI=1S/C40H38N6O7/c1-24(2)37(47)51-15-3-13-42-38(48)44-29-5-9-33-25(19-29)17-26-20-30(6-10-34(26)33)45-39(49)43-14-4-16-52-40(50)46-31-7-11-35-27(21-31)18-28-22-32(53-23-41)8-12-36(28)35/h5-12,19-22H,1,3-4,13-18H2,2H3,(H,46,50)(H2,42,44,48)(H2,43,45,49)
InChIKeyGESSOHPMAJCZGO-UHFFFAOYSA-N
XLogP7.08
TPSA179.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.78
LogP ≤ 57.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl 2-methylprop-2-enoate (CID 58098517) is 3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCNC(=O)Nc1ccc2c(c1)Cc1cc(NC(=O)NCCCOC(=O)Nc3ccc4c(c3)Cc3cc(OC#N)ccc3-4)ccc1-2.
What is the InChIKey of 3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl 2-methylprop-2-enoate?
The InChIKey is GESSOHPMAJCZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N6O7/c1-24(2)37(47)51-15-3-13-42-38(48)44-29-5-9-33-25(19-29)17-26-20-30(6-10-34(26)33)45-39(49)43-14-4-16-52-40(50)46-31-7-11-35-27(21-31)18-28-22-32(53-23-41)8-12-36(28)35/h5-12,19-22H,1,3-4,13-18H2,2H3,(H,46,50)(H2,42,44,48)(H2,43,45,49).
What are the key properties of 3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl 2-methylprop-2-enoate?
3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl 2-methylprop-2-enoate has a molecular weight of 714.78 g/mol, XLogP of 7.08, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[3-[(7-cyanato-9H-fluoren-2-yl)carbamoyloxy]propylcarbamoylamino]-9H-fluoren-2-yl]carbamoylamino]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 58098517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).