tert-butyl (3R)-3-[[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]carbamoyl]-5-oxohexanoate

C27H35NO6 — CID 159516656

IUPACtert-butyl (3R)-3-[[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]carbamoyl]-5-oxohexanoate
SMILESCOC[C@H](NC(=O)C(CC(C)=O)CC(=O)OC(C)(C)C)C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C27H35NO6/c1-18(29)15-21(16-25(31)34-27(2,3)4)26(32)28-23(17-33-5)24(30)14-13-20-11-8-10-19-9-6-7-12-22(19)20/h6-12,21,23H,13-17H2,1-5H3,(H,28,32)/t21?,23-/m0/s1
InChIKeyMBHBIGMCZHCYFE-YANBTOMASA-N
MW469.58 g/mol
LogP3.80
Rot. Bonds12

About tert-butyl (3R)-3-[[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]carbamoyl]-5-oxohexanoate

tert-butyl (3R)-3-[[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]carbamoyl]-5-oxohexanoate (PubChem CID 159516656) has the molecular formula C27H35NO6 and a molecular weight of 469.58 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]carbamoyl]-5-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]carbamoyl]-5-oxohexanoate
PubChem CID159516656
Molecular FormulaC27H35NO6
Molecular Weight469.58 g/mol
Exact Mass469.25
IUPAC Nametert-butyl (3R)-3-[[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]carbamoyl]-5-oxohexanoate
SMILESCOC[C@H](NC(=O)C(CC(C)=O)CC(=O)OC(C)(C)C)C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C27H35NO6/c1-18(29)15-21(16-25(31)34-27(2,3)4)26(32)28-23(17-33-5)24(30)14-13-20-11-8-10-19-9-6-7-12-22(19)20/h6-12,21,23H,13-17H2,1-5H3,(H,28,32)/t21?,23-/m0/s1
InChIKeyMBHBIGMCZHCYFE-YANBTOMASA-N
XLogP3.80
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-3-[[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]carbamoyl]-5-oxohexanoate 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 tert-butyl (3R)-3-[[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]carbamoyl]-5-oxohexanoate?
The IUPAC name of tert-butyl (3R)-3-[[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]carbamoyl]-5-oxohexanoate (CID 159516656) is tert-butyl (3R)-3-[[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]carbamoyl]-5-oxohexanoate.
What is the SMILES notation for tert-butyl (3R)-3-[[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]carbamoyl]-5-oxohexanoate?
The canonical SMILES for tert-butyl (3R)-3-[[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]carbamoyl]-5-oxohexanoate is COC[C@H](NC(=O)C(CC(C)=O)CC(=O)OC(C)(C)C)C(=O)CCc1cccc2ccccc12.
What is the InChIKey of tert-butyl (3R)-3-[[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]carbamoyl]-5-oxohexanoate?
The InChIKey is MBHBIGMCZHCYFE-YANBTOMASA-N. The full InChI is InChI=1S/C27H35NO6/c1-18(29)15-21(16-25(31)34-27(2,3)4)26(32)28-23(17-33-5)24(30)14-13-20-11-8-10-19-9-6-7-12-22(19)20/h6-12,21,23H,13-17H2,1-5H3,(H,28,32)/t21?,23-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]carbamoyl]-5-oxohexanoate?
tert-butyl (3R)-3-[[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]carbamoyl]-5-oxohexanoate has a molecular weight of 469.58 g/mol, XLogP of 3.80, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(2S)-1-methoxy-5-naphthalen-1-yl-3-oxopentan-2-yl]carbamoyl]-5-oxohexanoate is sourced from PubChem (CID 159516656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).