benzyl (2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]propanoate

C31H32N2O5 — CID 154721906

IUPACbenzyl (2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]propanoate
SMILESC[C@H](NC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H32N2O5/c1-21(28(34)37-19-22-11-3-2-4-12-22)32-29(35)31(17-9-10-18-31)33-30(36)38-20-27-25-15-7-5-13-23(25)24-14-6-8-16-26(24)27/h2-8,11-16,21,27H,9-10,17-20H2,1H3,(H,32,35)(H,33,36)/t21-/m0/s1
InChIKeyMYRWJWAPCCNMNJ-NRFANRHFSA-N
MW512.61 g/mol
LogP5.09
Rot. Bonds8

About benzyl (2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]propanoate

benzyl (2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]propanoate (PubChem CID 154721906) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is benzyl (2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]propanoate
PubChem CID154721906
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Namebenzyl (2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]propanoate
SMILESC[C@H](NC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C31H32N2O5/c1-21(28(34)37-19-22-11-3-2-4-12-22)32-29(35)31(17-9-10-18-31)33-30(36)38-20-27-25-15-7-5-13-23(25)24-14-6-8-16-26(24)27/h2-8,11-16,21,27H,9-10,17-20H2,1H3,(H,32,35)(H,33,36)/t21-/m0/s1
InChIKeyMYRWJWAPCCNMNJ-NRFANRHFSA-N
XLogP5.09
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]propanoate (CID 154721906) is benzyl (2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]propanoate is C[C@H](NC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]propanoate?
The InChIKey is MYRWJWAPCCNMNJ-NRFANRHFSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-21(28(34)37-19-22-11-3-2-4-12-22)32-29(35)31(17-9-10-18-31)33-30(36)38-20-27-25-15-7-5-13-23(25)24-14-6-8-16-26(24)27/h2-8,11-16,21,27H,9-10,17-20H2,1H3,(H,32,35)(H,33,36)/t21-/m0/s1.
What are the key properties of benzyl (2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]propanoate?
benzyl (2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]propanoate has a molecular weight of 512.61 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]propanoate is sourced from PubChem (CID 154721906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).