trans-(1S,2S)-N-hydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxamide

C22H31N3O4 — CID 11372999

IUPACtrans-(1S,2S)-N-hydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxamide
SMILESO=C(NO)[C@H]1CC(N2CC[C@@H](O)C2)CC[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C22H31N3O4/c26-18-9-11-24(14-18)17-6-7-19(20(12-17)21(27)23-29)22(28)25-10-8-16(13-25)15-4-2-1-3-5-15/h1-5,16-20,26,29H,6-14H2,(H,23,27)/t16-,17?,18+,19-,20-/m0/s1
InChIKeySHXQNRYJPPZXIO-LFAANDJTSA-N
MW401.51 g/mol
LogP1.36
Rot. Bonds4

About trans-(1S,2S)-N-hydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxamide

trans-(1S,2S)-N-hydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxamide (PubChem CID 11372999) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is trans-(1S,2S)-N-hydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-hydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxamide
PubChem CID11372999
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nametrans-(1S,2S)-N-hydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxamide
SMILESO=C(NO)[C@H]1CC(N2CC[C@@H](O)C2)CC[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1
InChIInChI=1S/C22H31N3O4/c26-18-9-11-24(14-18)17-6-7-19(20(12-17)21(27)23-29)22(28)25-10-8-16(13-25)15-4-2-1-3-5-15/h1-5,16-20,26,29H,6-14H2,(H,23,27)/t16-,17?,18+,19-,20-/m0/s1
InChIKeySHXQNRYJPPZXIO-LFAANDJTSA-N
XLogP1.36
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-hydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-hydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxamide (CID 11372999) is trans-(1S,2S)-N-hydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-hydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-hydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxamide is O=C(NO)[C@H]1CC(N2CC[C@@H](O)C2)CC[C@@H]1C(=O)N1CC[C@H](c2ccccc2)C1.
What is the InChIKey of trans-(1S,2S)-N-hydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxamide?
The InChIKey is SHXQNRYJPPZXIO-LFAANDJTSA-N. The full InChI is InChI=1S/C22H31N3O4/c26-18-9-11-24(14-18)17-6-7-19(20(12-17)21(27)23-29)22(28)25-10-8-16(13-25)15-4-2-1-3-5-15/h1-5,16-20,26,29H,6-14H2,(H,23,27)/t16-,17?,18+,19-,20-/m0/s1.
What are the key properties of trans-(1S,2S)-N-hydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxamide?
trans-(1S,2S)-N-hydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxamide has a molecular weight of 401.51 g/mol, XLogP of 1.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-hydroxy-5-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 11372999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).