tert-butyl 2-[4-[[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate

C39H40N2O5 — CID 19422617

IUPACtert-butyl 2-[4-[[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)OCC3c4ccccc4-c4ccccc43)CCCC2)cc1
InChIInChI=1S/C39H40N2O5/c1-38(2,3)46-35(42)33-17-9-4-12-28(33)27-20-18-26(19-21-27)24-40-36(43)39(22-10-11-23-39)41-37(44)45-25-34-31-15-7-5-13-29(31)30-14-6-8-16-32(30)34/h4-9,12-21,34H,10-11,22-25H2,1-3H3,(H,40,43)(H,41,44)
InChIKeyDJWOYPMMUPPZSI-UHFFFAOYSA-N
MW616.76 g/mol
LogP7.78
Rot. Bonds8

About tert-butyl 2-[4-[[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate

tert-butyl 2-[4-[[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate (PubChem CID 19422617) has the molecular formula C39H40N2O5 and a molecular weight of 616.76 g/mol. Its IUPAC name is tert-butyl 2-[4-[[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate
PubChem CID19422617
Molecular FormulaC39H40N2O5
Molecular Weight616.76 g/mol
Exact Mass616.29
IUPAC Nametert-butyl 2-[4-[[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)OCC3c4ccccc4-c4ccccc43)CCCC2)cc1
InChIInChI=1S/C39H40N2O5/c1-38(2,3)46-35(42)33-17-9-4-12-28(33)27-20-18-26(19-21-27)24-40-36(43)39(22-10-11-23-39)41-37(44)45-25-34-31-15-7-5-13-29(31)30-14-6-8-16-32(30)34/h4-9,12-21,34H,10-11,22-25H2,1-3H3,(H,40,43)(H,41,44)
InChIKeyDJWOYPMMUPPZSI-UHFFFAOYSA-N
XLogP7.78
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate (CID 19422617) is tert-butyl 2-[4-[[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate is CC(C)(C)OC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)OCC3c4ccccc4-c4ccccc43)CCCC2)cc1.
What is the InChIKey of tert-butyl 2-[4-[[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate?
The InChIKey is DJWOYPMMUPPZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N2O5/c1-38(2,3)46-35(42)33-17-9-4-12-28(33)27-20-18-26(19-21-27)24-40-36(43)39(22-10-11-23-39)41-37(44)45-25-34-31-15-7-5-13-29(31)30-14-6-8-16-32(30)34/h4-9,12-21,34H,10-11,22-25H2,1-3H3,(H,40,43)(H,41,44).
What are the key properties of tert-butyl 2-[4-[[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate has a molecular weight of 616.76 g/mol, XLogP of 7.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 19422617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).