7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-yl-8-oxo-6-phenylazocane-2-carboxylic acid

C39H34N2O5 — CID 174345841

IUPAC7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-yl-8-oxo-6-phenylazocane-2-carboxylic acid
SMILESO=C(NC1C(=O)NC(C(=O)O)C(c2ccc3ccccc3c2)CCC1c1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H34N2O5/c42-37-35(41-39(45)46-23-34-32-16-8-6-14-30(32)31-15-7-9-17-33(31)34)28(25-11-2-1-3-12-25)20-21-29(36(40-37)38(43)44)27-19-18-24-10-4-5-13-26(24)22-27/h1-19,22,28-29,34-36H,20-21,23H2,(H,40,42)(H,41,45)(H,43,44)
InChIKeyRJVXMJKSYYQNHR-UHFFFAOYSA-N
MW610.71 g/mol
LogP6.98
Rot. Bonds6

About 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-yl-8-oxo-6-phenylazocane-2-carboxylic acid

7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-yl-8-oxo-6-phenylazocane-2-carboxylic acid (PubChem CID 174345841) has the molecular formula C39H34N2O5 and a molecular weight of 610.71 g/mol. Its IUPAC name is 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-yl-8-oxo-6-phenylazocane-2-carboxylic acid.

Molecular Properties

Compound Name7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-yl-8-oxo-6-phenylazocane-2-carboxylic acid
PubChem CID174345841
Molecular FormulaC39H34N2O5
Molecular Weight610.71 g/mol
Exact Mass610.25
IUPAC Name7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-yl-8-oxo-6-phenylazocane-2-carboxylic acid
SMILESO=C(NC1C(=O)NC(C(=O)O)C(c2ccc3ccccc3c2)CCC1c1ccccc1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H34N2O5/c42-37-35(41-39(45)46-23-34-32-16-8-6-14-30(32)31-15-7-9-17-33(31)34)28(25-11-2-1-3-12-25)20-21-29(36(40-37)38(43)44)27-19-18-24-10-4-5-13-26(24)22-27/h1-19,22,28-29,34-36H,20-21,23H2,(H,40,42)(H,41,45)(H,43,44)
InChIKeyRJVXMJKSYYQNHR-UHFFFAOYSA-N
XLogP6.98
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-yl-8-oxo-6-phenylazocane-2-carboxylic acid with MolForge

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Related Compounds

(1R,3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxycyclopentane-1-carboxylic acid
CID 11624815
benzene;9H-fluoren-9-ylmethyl (2S)-2-phenylcyclobutane-1-carboxylate
CID 145368266
3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-naphthalen-2-ylpropanoic acid
CID 53398472
(2R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-hydroxy-3-naphthalen-2-ylpropanoic acid
CID 42550507
9H-fluoren-9-ylmethyl N-[(3S)-2-oxooxetan-3-yl]carbamate
CID 11130659
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-3-ene-1-carboxylic acid
CID 39345638
(2R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-naphthalen-2-ylpropanoic acid
CID 94011410
9H-fluoren-9-ylmethyl N-piperidin-4-ylcarbamate
CID 2756219
cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 127239806
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 91758019
9H-fluoren-9-ylmethyl N-[(2R,3R)-2-methyl-4-oxooxolan-3-yl]carbamate
CID 57457757

Frequently Asked Questions

What is the IUPAC name of 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-yl-8-oxo-6-phenylazocane-2-carboxylic acid?
The IUPAC name of 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-yl-8-oxo-6-phenylazocane-2-carboxylic acid (CID 174345841) is 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-yl-8-oxo-6-phenylazocane-2-carboxylic acid.
What is the SMILES notation for 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-yl-8-oxo-6-phenylazocane-2-carboxylic acid?
The canonical SMILES for 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-yl-8-oxo-6-phenylazocane-2-carboxylic acid is O=C(NC1C(=O)NC(C(=O)O)C(c2ccc3ccccc3c2)CCC1c1ccccc1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-yl-8-oxo-6-phenylazocane-2-carboxylic acid?
The InChIKey is RJVXMJKSYYQNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N2O5/c42-37-35(41-39(45)46-23-34-32-16-8-6-14-30(32)31-15-7-9-17-33(31)34)28(25-11-2-1-3-12-25)20-21-29(36(40-37)38(43)44)27-19-18-24-10-4-5-13-26(24)22-27/h1-19,22,28-29,34-36H,20-21,23H2,(H,40,42)(H,41,45)(H,43,44).
What are the key properties of 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-yl-8-oxo-6-phenylazocane-2-carboxylic acid?
7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-yl-8-oxo-6-phenylazocane-2-carboxylic acid has a molecular weight of 610.71 g/mol, XLogP of 6.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-2-yl-8-oxo-6-phenylazocane-2-carboxylic acid is sourced from PubChem (CID 174345841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).