cis-methyl (1S,3R)-3-[(1R)-1-benzamido-2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]cyclopentane-1-carboxylate

C32H41NO5 — CID 11569900

IUPACcis-methyl (1S,3R)-3-[(1R)-1-benzamido-2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H]([C@@H](NC(=O)c2ccccc2)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)C1
InChIInChI=1S/C32H41NO5/c1-21-15-18-26(32(2,3)25-13-9-6-10-14-25)27(19-21)38-31(36)28(23-16-17-24(20-23)30(35)37-4)33-29(34)22-11-7-5-8-12-22/h5-14,21,23-24,26-28H,15-20H2,1-4H3,(H,33,34)/t21-,23-,24+,26-,27-,28-/m1/s1
InChIKeyNFOBIUVFMBGDRW-RETYRNBHSA-N
MW519.68 g/mol
LogP5.70
Rot. Bonds8

About cis-methyl (1S,3R)-3-[(1R)-1-benzamido-2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]cyclopentane-1-carboxylate

cis-methyl (1S,3R)-3-[(1R)-1-benzamido-2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]cyclopentane-1-carboxylate (PubChem CID 11569900) has the molecular formula C32H41NO5 and a molecular weight of 519.68 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-[(1R)-1-benzamido-2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-[(1R)-1-benzamido-2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]cyclopentane-1-carboxylate
PubChem CID11569900
Molecular FormulaC32H41NO5
Molecular Weight519.68 g/mol
Exact Mass519.30
IUPAC Namecis-methyl (1S,3R)-3-[(1R)-1-benzamido-2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H]([C@@H](NC(=O)c2ccccc2)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)C1
InChIInChI=1S/C32H41NO5/c1-21-15-18-26(32(2,3)25-13-9-6-10-14-25)27(19-21)38-31(36)28(23-16-17-24(20-23)30(35)37-4)33-29(34)22-11-7-5-8-12-22/h5-14,21,23-24,26-28H,15-20H2,1-4H3,(H,33,34)/t21-,23-,24+,26-,27-,28-/m1/s1
InChIKeyNFOBIUVFMBGDRW-RETYRNBHSA-N
XLogP5.70
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.68
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-methyl (1S,3R)-3-[(1R)-1-benzamido-2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]cyclopentane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-3-[(1R)-1-benzamido-2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-[(1R)-1-benzamido-2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]cyclopentane-1-carboxylate (CID 11569900) is cis-methyl (1S,3R)-3-[(1R)-1-benzamido-2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-[(1R)-1-benzamido-2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-[(1R)-1-benzamido-2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]cyclopentane-1-carboxylate is COC(=O)[C@H]1CC[C@@H]([C@@H](NC(=O)c2ccccc2)C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)(C)c2ccccc2)C1.
What is the InChIKey of cis-methyl (1S,3R)-3-[(1R)-1-benzamido-2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]cyclopentane-1-carboxylate?
The InChIKey is NFOBIUVFMBGDRW-RETYRNBHSA-N. The full InChI is InChI=1S/C32H41NO5/c1-21-15-18-26(32(2,3)25-13-9-6-10-14-25)27(19-21)38-31(36)28(23-16-17-24(20-23)30(35)37-4)33-29(34)22-11-7-5-8-12-22/h5-14,21,23-24,26-28H,15-20H2,1-4H3,(H,33,34)/t21-,23-,24+,26-,27-,28-/m1/s1.
What are the key properties of cis-methyl (1S,3R)-3-[(1R)-1-benzamido-2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]cyclopentane-1-carboxylate?
cis-methyl (1S,3R)-3-[(1R)-1-benzamido-2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]cyclopentane-1-carboxylate has a molecular weight of 519.68 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-[(1R)-1-benzamido-2-[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 11569900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).