benzyl (2S,4R)-2-[[4-[(1S)-1-amino-2-oxo-2-piperidin-1-ylethyl]cyclohexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

C26H38N4O5 — CID 143123443

IUPACbenzyl (2S,4R)-2-[[4-[(1S)-1-amino-2-oxo-2-piperidin-1-ylethyl]cyclohexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESN[C@H](C(=O)N1CCCCC1)C1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C26H38N4O5/c27-23(25(33)29-13-5-2-6-14-29)19-9-11-20(12-10-19)28-24(32)22-15-21(31)16-30(22)26(34)35-17-18-7-3-1-4-8-18/h1,3-4,7-8,19-23,31H,2,5-6,9-17,27H2,(H,28,32)/t19?,20?,21-,22+,23+/m1/s1
InChIKeyMMKJPIBPWVLAAV-AXGWCIPWSA-N
MW486.61 g/mol
LogP1.77
Rot. Bonds6

About benzyl (2S,4R)-2-[[4-[(1S)-1-amino-2-oxo-2-piperidin-1-ylethyl]cyclohexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

benzyl (2S,4R)-2-[[4-[(1S)-1-amino-2-oxo-2-piperidin-1-ylethyl]cyclohexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 143123443) has the molecular formula C26H38N4O5 and a molecular weight of 486.61 g/mol. Its IUPAC name is benzyl (2S,4R)-2-[[4-[(1S)-1-amino-2-oxo-2-piperidin-1-ylethyl]cyclohexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-2-[[4-[(1S)-1-amino-2-oxo-2-piperidin-1-ylethyl]cyclohexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID143123443
Molecular FormulaC26H38N4O5
Molecular Weight486.61 g/mol
Exact Mass486.28
IUPAC Namebenzyl (2S,4R)-2-[[4-[(1S)-1-amino-2-oxo-2-piperidin-1-ylethyl]cyclohexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESN[C@H](C(=O)N1CCCCC1)C1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C26H38N4O5/c27-23(25(33)29-13-5-2-6-14-29)19-9-11-20(12-10-19)28-24(32)22-15-21(31)16-30(22)26(34)35-17-18-7-3-1-4-8-18/h1,3-4,7-8,19-23,31H,2,5-6,9-17,27H2,(H,28,32)/t19?,20?,21-,22+,23+/m1/s1
InChIKeyMMKJPIBPWVLAAV-AXGWCIPWSA-N
XLogP1.77
TPSA125.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze benzyl (2S,4R)-2-[[4-[(1S)-1-amino-2-oxo-2-piperidin-1-ylethyl]cyclohexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

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CID 563091
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CID 124592795
benzyl (2S,4S)-4-hydroxy-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 59415505
cyclohexanamine;4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
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benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
benzyl 2-carboniodidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 129035263
benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126009936
(3R,5S)-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]-1-phenylmethoxycarbonylpyrrolidine-3-sulfonic acid
CID 140895512
benzyl (2S,4S)-2-[(2,3-dimethylphenyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 1251151
benzyl (2S,4S)-4-hydroxy-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1279403

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-2-[[4-[(1S)-1-amino-2-oxo-2-piperidin-1-ylethyl]cyclohexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-2-[[4-[(1S)-1-amino-2-oxo-2-piperidin-1-ylethyl]cyclohexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 143123443) is benzyl (2S,4R)-2-[[4-[(1S)-1-amino-2-oxo-2-piperidin-1-ylethyl]cyclohexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-2-[[4-[(1S)-1-amino-2-oxo-2-piperidin-1-ylethyl]cyclohexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-2-[[4-[(1S)-1-amino-2-oxo-2-piperidin-1-ylethyl]cyclohexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is N[C@H](C(=O)N1CCCCC1)C1CCC(NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl (2S,4R)-2-[[4-[(1S)-1-amino-2-oxo-2-piperidin-1-ylethyl]cyclohexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is MMKJPIBPWVLAAV-AXGWCIPWSA-N. The full InChI is InChI=1S/C26H38N4O5/c27-23(25(33)29-13-5-2-6-14-29)19-9-11-20(12-10-19)28-24(32)22-15-21(31)16-30(22)26(34)35-17-18-7-3-1-4-8-18/h1,3-4,7-8,19-23,31H,2,5-6,9-17,27H2,(H,28,32)/t19?,20?,21-,22+,23+/m1/s1.
What are the key properties of benzyl (2S,4R)-2-[[4-[(1S)-1-amino-2-oxo-2-piperidin-1-ylethyl]cyclohexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
benzyl (2S,4R)-2-[[4-[(1S)-1-amino-2-oxo-2-piperidin-1-ylethyl]cyclohexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 486.61 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-2-[[4-[(1S)-1-amino-2-oxo-2-piperidin-1-ylethyl]cyclohexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 143123443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).