benzyl 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]acetate

C42H48N4O9 — CID 12039237

IUPACbenzyl 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]acetate
SMILESO=C(CN(C(=O)OCc1ccccc1)[C@H](CC1CCCCC1)C(=O)N1CCCC[C@H]1C(=O)NCCON1C(=O)c2ccccc2C1=O)OCc1ccccc1
InChIInChI=1S/C42H48N4O9/c47-37(53-28-31-16-6-2-7-17-31)27-45(42(52)54-29-32-18-8-3-9-19-32)36(26-30-14-4-1-5-15-30)41(51)44-24-13-12-22-35(44)38(48)43-23-25-55-46-39(49)33-20-10-11-21-34(33)40(46)50/h2-3,6-11,16-21,30,35-36H,1,4-5,12-15,22-29H2,(H,43,48)/t35-,36+/m0/s1
InChIKeyGZLAKNQXKXLDOK-MPQUPPDSSA-N
MW752.87 g/mol
LogP5.43
Rot. Bonds15

About benzyl 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]acetate

benzyl 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]acetate (PubChem CID 12039237) has the molecular formula C42H48N4O9 and a molecular weight of 752.87 g/mol. Its IUPAC name is benzyl 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]acetate
PubChem CID12039237
Molecular FormulaC42H48N4O9
Molecular Weight752.87 g/mol
Exact Mass752.34
IUPAC Namebenzyl 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]acetate
SMILESO=C(CN(C(=O)OCc1ccccc1)[C@H](CC1CCCCC1)C(=O)N1CCCC[C@H]1C(=O)NCCON1C(=O)c2ccccc2C1=O)OCc1ccccc1
InChIInChI=1S/C42H48N4O9/c47-37(53-28-31-16-6-2-7-17-31)27-45(42(52)54-29-32-18-8-3-9-19-32)36(26-30-14-4-1-5-15-30)41(51)44-24-13-12-22-35(44)38(48)43-23-25-55-46-39(49)33-20-10-11-21-34(33)40(46)50/h2-3,6-11,16-21,30,35-36H,1,4-5,12-15,22-29H2,(H,43,48)/t35-,36+/m0/s1
InChIKeyGZLAKNQXKXLDOK-MPQUPPDSSA-N
XLogP5.43
TPSA151.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.87
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]acetate?
The IUPAC name of benzyl 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]acetate (CID 12039237) is benzyl 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]acetate.
What is the SMILES notation for benzyl 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]acetate?
The canonical SMILES for benzyl 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]acetate is O=C(CN(C(=O)OCc1ccccc1)[C@H](CC1CCCCC1)C(=O)N1CCCC[C@H]1C(=O)NCCON1C(=O)c2ccccc2C1=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]acetate?
The InChIKey is GZLAKNQXKXLDOK-MPQUPPDSSA-N. The full InChI is InChI=1S/C42H48N4O9/c47-37(53-28-31-16-6-2-7-17-31)27-45(42(52)54-29-32-18-8-3-9-19-32)36(26-30-14-4-1-5-15-30)41(51)44-24-13-12-22-35(44)38(48)43-23-25-55-46-39(49)33-20-10-11-21-34(33)40(46)50/h2-3,6-11,16-21,30,35-36H,1,4-5,12-15,22-29H2,(H,43,48)/t35-,36+/m0/s1.
What are the key properties of benzyl 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]acetate?
benzyl 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]acetate has a molecular weight of 752.87 g/mol, XLogP of 5.43, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[2-(1,3-dioxoisoindol-2-yl)oxyethylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]acetate is sourced from PubChem (CID 12039237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).