trans-(2S,4S)-3-(6-acetamidonaphthalen-1-yl)oxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid

C30H25NO5 — CID 130428273

IUPACtrans-(2S,4S)-3-(6-acetamidonaphthalen-1-yl)oxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESCC(=O)Nc1ccc2c(OC(=O)C3[C@@H](c4ccccc4)C(C(=O)O)[C@@H]3c3ccccc3)cccc2c1
InChIInChI=1S/C30H25NO5/c1-18(32)31-22-15-16-23-21(17-22)13-8-14-24(23)36-30(35)28-25(19-9-4-2-5-10-19)27(29(33)34)26(28)20-11-6-3-7-12-20/h2-17,25-28H,1H3,(H,31,32)(H,33,34)/t25-,26-,27?,28?/m0/s1
InChIKeyBJJLYJAVBYSYDD-DZKOAGKBSA-N
MW479.53 g/mol
LogP5.60
Rot. Bonds6

About trans-(2S,4S)-3-(6-acetamidonaphthalen-1-yl)oxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid

trans-(2S,4S)-3-(6-acetamidonaphthalen-1-yl)oxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (PubChem CID 130428273) has the molecular formula C30H25NO5 and a molecular weight of 479.53 g/mol. Its IUPAC name is trans-(2S,4S)-3-(6-acetamidonaphthalen-1-yl)oxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(2S,4S)-3-(6-acetamidonaphthalen-1-yl)oxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
PubChem CID130428273
Molecular FormulaC30H25NO5
Molecular Weight479.53 g/mol
Exact Mass479.17
IUPAC Nametrans-(2S,4S)-3-(6-acetamidonaphthalen-1-yl)oxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
SMILESCC(=O)Nc1ccc2c(OC(=O)C3[C@@H](c4ccccc4)C(C(=O)O)[C@@H]3c3ccccc3)cccc2c1
InChIInChI=1S/C30H25NO5/c1-18(32)31-22-15-16-23-21(17-22)13-8-14-24(23)36-30(35)28-25(19-9-4-2-5-10-19)27(29(33)34)26(28)20-11-6-3-7-12-20/h2-17,25-28H,1H3,(H,31,32)(H,33,34)/t25-,26-,27?,28?/m0/s1
InChIKeyBJJLYJAVBYSYDD-DZKOAGKBSA-N
XLogP5.60
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trans-(2S,4S)-3-(6-acetamidonaphthalen-1-yl)oxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(2S,4S)-3-(6-acetamidonaphthalen-1-yl)oxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The IUPAC name of trans-(2S,4S)-3-(6-acetamidonaphthalen-1-yl)oxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid (CID 130428273) is trans-(2S,4S)-3-(6-acetamidonaphthalen-1-yl)oxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid.
What is the SMILES notation for trans-(2S,4S)-3-(6-acetamidonaphthalen-1-yl)oxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The canonical SMILES for trans-(2S,4S)-3-(6-acetamidonaphthalen-1-yl)oxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is CC(=O)Nc1ccc2c(OC(=O)C3[C@@H](c4ccccc4)C(C(=O)O)[C@@H]3c3ccccc3)cccc2c1.
What is the InChIKey of trans-(2S,4S)-3-(6-acetamidonaphthalen-1-yl)oxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
The InChIKey is BJJLYJAVBYSYDD-DZKOAGKBSA-N. The full InChI is InChI=1S/C30H25NO5/c1-18(32)31-22-15-16-23-21(17-22)13-8-14-24(23)36-30(35)28-25(19-9-4-2-5-10-19)27(29(33)34)26(28)20-11-6-3-7-12-20/h2-17,25-28H,1H3,(H,31,32)(H,33,34)/t25-,26-,27?,28?/m0/s1.
What are the key properties of trans-(2S,4S)-3-(6-acetamidonaphthalen-1-yl)oxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid?
trans-(2S,4S)-3-(6-acetamidonaphthalen-1-yl)oxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid has a molecular weight of 479.53 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,4S)-3-(6-acetamidonaphthalen-1-yl)oxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 130428273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).