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

C43H67NO6 — CID 58271694

IUPACbenzyl (2R)-2-[(1S,2S)-2-[(3R)-3-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate
SMILESCC[C@@H](C(=O)C[C@@H]1CCCC[C@@H]1[C@@H](CC)C(=O)OCc1ccccc1)[C@H]1CCCC[C@H]1CC(=O)CC1(CNC(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C43H67NO6/c1-6-35(39(46)27-33-21-13-15-23-38(33)36(7-2)40(47)49-29-31-18-10-8-11-19-31)37-22-14-12-20-32(37)26-34(45)28-43(24-16-9-17-25-43)30-44-41(48)50-42(3,4)5/h8,10-11,18-19,32-33,35-38H,6-7,9,12-17,20-30H2,1-5H3,(H,44,48)/t32-,33-,35+,36+,37-,38-/m0/s1
InChIKeyZOJDOEIESIPHOY-NQUVRGHSSA-N
MW694.01 g/mol
LogP10.18
Rot. Bonds16

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

benzyl (2R)-2-[(1S,2S)-2-[(3R)-3-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate (PubChem CID 58271694) has the molecular formula C43H67NO6 and a molecular weight of 694.01 g/mol. Its IUPAC name is benzyl (2R)-2-[(1S,2S)-2-[(3R)-3-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(1S,2S)-2-[(3R)-3-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate
PubChem CID58271694
Molecular FormulaC43H67NO6
Molecular Weight694.01 g/mol
Exact Mass693.50
IUPAC Namebenzyl (2R)-2-[(1S,2S)-2-[(3R)-3-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate
SMILESCC[C@@H](C(=O)C[C@@H]1CCCC[C@@H]1[C@@H](CC)C(=O)OCc1ccccc1)[C@H]1CCCC[C@H]1CC(=O)CC1(CNC(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C43H67NO6/c1-6-35(39(46)27-33-21-13-15-23-38(33)36(7-2)40(47)49-29-31-18-10-8-11-19-31)37-22-14-12-20-32(37)26-34(45)28-43(24-16-9-17-25-43)30-44-41(48)50-42(3,4)5/h8,10-11,18-19,32-33,35-38H,6-7,9,12-17,20-30H2,1-5H3,(H,44,48)/t32-,33-,35+,36+,37-,38-/m0/s1
InChIKeyZOJDOEIESIPHOY-NQUVRGHSSA-N
XLogP10.18
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.01
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(1S,2S)-2-[(3R)-3-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate?
The IUPAC name of benzyl (2R)-2-[(1S,2S)-2-[(3R)-3-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate (CID 58271694) is benzyl (2R)-2-[(1S,2S)-2-[(3R)-3-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate.
What is the SMILES notation for benzyl (2R)-2-[(1S,2S)-2-[(3R)-3-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate?
The canonical SMILES for benzyl (2R)-2-[(1S,2S)-2-[(3R)-3-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate is CC[C@@H](C(=O)C[C@@H]1CCCC[C@@H]1[C@@H](CC)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-[(3R)-3-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate?
The InChIKey is ZOJDOEIESIPHOY-NQUVRGHSSA-N. The full InChI is InChI=1S/C43H67NO6/c1-6-35(39(46)27-33-21-13-15-23-38(33)36(7-2)40(47)49-29-31-18-10-8-11-19-31)37-22-14-12-20-32(37)26-34(45)28-43(24-16-9-17-25-43)30-44-41(48)50-42(3,4)5/h8,10-11,18-19,32-33,35-38H,6-7,9,12-17,20-30H2,1-5H3,(H,44,48)/t32-,33-,35+,36+,37-,38-/m0/s1.
What are the key properties of benzyl (2R)-2-[(1S,2S)-2-[(3R)-3-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate?
benzyl (2R)-2-[(1S,2S)-2-[(3R)-3-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate has a molecular weight of 694.01 g/mol, XLogP of 10.18, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(1S,2S)-2-[(3R)-3-[(1S,2S)-2-[3-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]-2-oxopropyl]cyclohexyl]-2-oxopentyl]cyclohexyl]butanoate is sourced from PubChem (CID 58271694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).