5-[[2-[(5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenylpyrrolidine-1-carbonyl)piperidin-3-yl]acetyl]amino]pentyl N-benzylcarbamate

C32H43N5O6 — CID 11786675

IUPAC5-[[2-[(5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenylpyrrolidine-1-carbonyl)piperidin-3-yl]acetyl]amino]pentyl N-benzylcarbamate
SMILESO=C(CC1CN[C@H](C(=O)N2CCC(c3ccccc3)C2)[C@@H](C(=O)NO)C1)NCCCCCOC(=O)NCc1ccccc1
InChIInChI=1S/C32H43N5O6/c38-28(33-15-8-3-9-17-43-32(41)35-20-23-10-4-1-5-11-23)19-24-18-27(30(39)36-42)29(34-21-24)31(40)37-16-14-26(22-37)25-12-6-2-7-13-25/h1-2,4-7,10-13,24,26-27,29,34,42H,3,8-9,14-22H2,(H,33,38)(H,35,41)(H,36,39)/t24?,26?,27-,29-/m0/s1
InChIKeyOGTRHHFQXROWSG-QBDLAISOSA-N
MW593.73 g/mol
LogP2.71
Rot. Bonds13

About 5-[[2-[(5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenylpyrrolidine-1-carbonyl)piperidin-3-yl]acetyl]amino]pentyl N-benzylcarbamate

5-[[2-[(5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenylpyrrolidine-1-carbonyl)piperidin-3-yl]acetyl]amino]pentyl N-benzylcarbamate (PubChem CID 11786675) has the molecular formula C32H43N5O6 and a molecular weight of 593.73 g/mol. Its IUPAC name is 5-[[2-[(5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenylpyrrolidine-1-carbonyl)piperidin-3-yl]acetyl]amino]pentyl N-benzylcarbamate.

Molecular Properties

Compound Name5-[[2-[(5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenylpyrrolidine-1-carbonyl)piperidin-3-yl]acetyl]amino]pentyl N-benzylcarbamate
PubChem CID11786675
Molecular FormulaC32H43N5O6
Molecular Weight593.73 g/mol
Exact Mass593.32
IUPAC Name5-[[2-[(5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenylpyrrolidine-1-carbonyl)piperidin-3-yl]acetyl]amino]pentyl N-benzylcarbamate
SMILESO=C(CC1CN[C@H](C(=O)N2CCC(c3ccccc3)C2)[C@@H](C(=O)NO)C1)NCCCCCOC(=O)NCc1ccccc1
InChIInChI=1S/C32H43N5O6/c38-28(33-15-8-3-9-17-43-32(41)35-20-23-10-4-1-5-11-23)19-24-18-27(30(39)36-42)29(34-21-24)31(40)37-16-14-26(22-37)25-12-6-2-7-13-25/h1-2,4-7,10-13,24,26-27,29,34,42H,3,8-9,14-22H2,(H,33,38)(H,35,41)(H,36,39)/t24?,26?,27-,29-/m0/s1
InChIKeyOGTRHHFQXROWSG-QBDLAISOSA-N
XLogP2.71
TPSA149.10 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.73
LogP ≤ 52.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S,5S,6S)-5-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidin-3-yl] methyl carbonate
CID 11246300
[(6S)-5-(hydroxycarbamoyl)-6-(4-phenylpiperidine-1-carbonyl)piperidin-3-yl]methylcarbamic acid
CID 87870438
(2S,3S,5S)-N-hydroxy-5-[(5-methyl-1,2-oxazol-3-yl)oxy]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide
CID 87348635
N-hydroxy-6-[(3S)-3-phenylpyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
CID 87234655
(2S)-N-hydroxy-2-(4-phenylpiperidine-1-carbonyl)piperidine-3-carboxamide
CID 59117548
[3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl] carbamate
CID 87348398
(1S,2S,5R)-N-hydroxy-5-(methanesulfonamido)-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxamide
CID 87349129
methyl 6-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]hexanoate;hydroiodide
CID 111722696
[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxolan-3-yl)carbamic acid
CID 87531598
(2S,3S)-1-tert-butyl-5-(2-methoxy-2-oxoethyl)-2-(3-phenylpyrrolidine-1-carbonyl)piperidine-3-carboxylic acid
CID 67304074
(6S)-N-hydroxy-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]spiro[2.5]octane-7-carboxamide
CID 87234865
N-hydroxy-6-(3-phenylazetidine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxamide
CID 87234646

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenylpyrrolidine-1-carbonyl)piperidin-3-yl]acetyl]amino]pentyl N-benzylcarbamate?
The IUPAC name of 5-[[2-[(5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenylpyrrolidine-1-carbonyl)piperidin-3-yl]acetyl]amino]pentyl N-benzylcarbamate (CID 11786675) is 5-[[2-[(5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenylpyrrolidine-1-carbonyl)piperidin-3-yl]acetyl]amino]pentyl N-benzylcarbamate.
What is the SMILES notation for 5-[[2-[(5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenylpyrrolidine-1-carbonyl)piperidin-3-yl]acetyl]amino]pentyl N-benzylcarbamate?
The canonical SMILES for 5-[[2-[(5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenylpyrrolidine-1-carbonyl)piperidin-3-yl]acetyl]amino]pentyl N-benzylcarbamate is O=C(CC1CN[C@H](C(=O)N2CCC(c3ccccc3)C2)[C@@H](C(=O)NO)C1)NCCCCCOC(=O)NCc1ccccc1.
What is the InChIKey of 5-[[2-[(5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenylpyrrolidine-1-carbonyl)piperidin-3-yl]acetyl]amino]pentyl N-benzylcarbamate?
The InChIKey is OGTRHHFQXROWSG-QBDLAISOSA-N. The full InChI is InChI=1S/C32H43N5O6/c38-28(33-15-8-3-9-17-43-32(41)35-20-23-10-4-1-5-11-23)19-24-18-27(30(39)36-42)29(34-21-24)31(40)37-16-14-26(22-37)25-12-6-2-7-13-25/h1-2,4-7,10-13,24,26-27,29,34,42H,3,8-9,14-22H2,(H,33,38)(H,35,41)(H,36,39)/t24?,26?,27-,29-/m0/s1.
What are the key properties of 5-[[2-[(5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenylpyrrolidine-1-carbonyl)piperidin-3-yl]acetyl]amino]pentyl N-benzylcarbamate?
5-[[2-[(5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenylpyrrolidine-1-carbonyl)piperidin-3-yl]acetyl]amino]pentyl N-benzylcarbamate has a molecular weight of 593.73 g/mol, XLogP of 2.71, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(5S,6S)-5-(hydroxycarbamoyl)-6-(3-phenylpyrrolidine-1-carbonyl)piperidin-3-yl]acetyl]amino]pentyl N-benzylcarbamate is sourced from PubChem (CID 11786675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).