benzyl (2R)-2-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]butanoate

C32H49NO5 — CID 58271725

IUPACbenzyl (2R)-2-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]butanoate
SMILESCC[C@@H](C(=O)OCc1ccccc1)[C@H]1CCCC[C@H]1CC(=O)CC1(CNC(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C32H49NO5/c1-5-27(29(35)37-22-24-14-8-6-9-15-24)28-17-11-10-16-25(28)20-26(34)21-32(18-12-7-13-19-32)23-33-30(36)38-31(2,3)4/h6,8-9,14-15,25,27-28H,5,7,10-13,16-23H2,1-4H3,(H,33,36)/t25-,27+,28-/m0/s1
InChIKeyWMYMXEHMIUETHY-ITHJLQSDSA-N
MW527.75 g/mol
LogP7.39
Rot. Bonds11

About benzyl (2R)-2-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]butanoate

benzyl (2R)-2-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]butanoate (PubChem CID 58271725) has the molecular formula C32H49NO5 and a molecular weight of 527.75 g/mol. Its IUPAC name is benzyl (2R)-2-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]butanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]butanoate
PubChem CID58271725
Molecular FormulaC32H49NO5
Molecular Weight527.75 g/mol
Exact Mass527.36
IUPAC Namebenzyl (2R)-2-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]butanoate
SMILESCC[C@@H](C(=O)OCc1ccccc1)[C@H]1CCCC[C@H]1CC(=O)CC1(CNC(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C32H49NO5/c1-5-27(29(35)37-22-24-14-8-6-9-15-24)28-17-11-10-16-25(28)20-26(34)21-32(18-12-7-13-19-32)23-33-30(36)38-31(2,3)4/h6,8-9,14-15,25,27-28H,5,7,10-13,16-23H2,1-4H3,(H,33,36)/t25-,27+,28-/m0/s1
InChIKeyWMYMXEHMIUETHY-ITHJLQSDSA-N
XLogP7.39
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]butanoate?
The IUPAC name of benzyl (2R)-2-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]butanoate (CID 58271725) is benzyl (2R)-2-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]butanoate.
What is the SMILES notation for benzyl (2R)-2-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]butanoate?
The canonical SMILES for benzyl (2R)-2-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]butanoate is CC[C@@H](C(=O)OCc1ccccc1)[C@H]1CCCC[C@H]1CC(=O)CC1(CNC(=O)OC(C)(C)C)CCCCC1.
What is the InChIKey of benzyl (2R)-2-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]butanoate?
The InChIKey is WMYMXEHMIUETHY-ITHJLQSDSA-N. The full InChI is InChI=1S/C32H49NO5/c1-5-27(29(35)37-22-24-14-8-6-9-15-24)28-17-11-10-16-25(28)20-26(34)21-32(18-12-7-13-19-32)23-33-30(36)38-31(2,3)4/h6,8-9,14-15,25,27-28H,5,7,10-13,16-23H2,1-4H3,(H,33,36)/t25-,27+,28-/m0/s1.
What are the key properties of benzyl (2R)-2-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]butanoate?
benzyl (2R)-2-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]butanoate has a molecular weight of 527.75 g/mol, XLogP of 7.39, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]butanoate is sourced from PubChem (CID 58271725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).