(2S,3S)-N-hydroxy-5-[methyl(2-methylpropanoyl)amino]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide

C22H32N4O4 — CID 45487399

IUPAC(2S,3S)-N-hydroxy-5-[methyl(2-methylpropanoyl)amino]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide
SMILESCC(C)C(=O)N(C)C1CN[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C22H32N4O4/c1-14(2)21(28)25(3)17-11-18(20(27)24-30)19(23-12-17)22(29)26-10-9-16(13-26)15-7-5-4-6-8-15/h4-8,14,16-19,23,30H,9-13H2,1-3H3,(H,24,27)/t16-,17?,18-,19-/m0/s1
InChIKeyOKGOBXODUWTHAJ-RNLLHNEJSA-N
MW416.52 g/mol
LogP0.97
Rot. Bonds5

About (2S,3S)-N-hydroxy-5-[methyl(2-methylpropanoyl)amino]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide

(2S,3S)-N-hydroxy-5-[methyl(2-methylpropanoyl)amino]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide (PubChem CID 45487399) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is (2S,3S)-N-hydroxy-5-[methyl(2-methylpropanoyl)amino]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-hydroxy-5-[methyl(2-methylpropanoyl)amino]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide
PubChem CID45487399
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Name(2S,3S)-N-hydroxy-5-[methyl(2-methylpropanoyl)amino]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide
SMILESCC(C)C(=O)N(C)C1CN[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C22H32N4O4/c1-14(2)21(28)25(3)17-11-18(20(27)24-30)19(23-12-17)22(29)26-10-9-16(13-26)15-7-5-4-6-8-15/h4-8,14,16-19,23,30H,9-13H2,1-3H3,(H,24,27)/t16-,17?,18-,19-/m0/s1
InChIKeyOKGOBXODUWTHAJ-RNLLHNEJSA-N
XLogP0.97
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 50.97
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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Related Compounds

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CID 53330936
3-((benzyl)(methylaminocarbonyl)methylaminocarbonyl)N-hydroxy-5-methylhexanamide
CID 194777
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CID 448763
AC-(D)Phe-pro-borolys-OH
CID 5288064
cyclo[Asu(NHOH)(NHOH)-Phe-Phe-D-Pro]
CID 6917986
(2S)-N-[(1S)-1-(4-aminocyclohexyl)-3-(methylamino)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 10322542
Mmp inhibitor III
CID 4219
N-{(2r)-2-[2-(Hydroxyamino)-2-Oxoethyl]-4-Methylpentanoyl}-L-Leucyl-L-Phenylalaninamide
CID 5496920
Smac peptido-mimetic 6h
CID 11176734
(4-(N-hydroxyamino)-2R-isobutyl-3S-methylsuccinyl)-L-phenylglycine-N-methylamide
CID 44281796
beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide
CID 25271577
cyclo[Aib-Phe-D-Pro-Asu(NHOH)(NHOH)]
CID 9806551

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-hydroxy-5-[methyl(2-methylpropanoyl)amino]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide?
The IUPAC name of (2S,3S)-N-hydroxy-5-[methyl(2-methylpropanoyl)amino]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide (CID 45487399) is (2S,3S)-N-hydroxy-5-[methyl(2-methylpropanoyl)amino]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-hydroxy-5-[methyl(2-methylpropanoyl)amino]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-hydroxy-5-[methyl(2-methylpropanoyl)amino]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide is CC(C)C(=O)N(C)C1CN[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1.
What is the InChIKey of (2S,3S)-N-hydroxy-5-[methyl(2-methylpropanoyl)amino]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide?
The InChIKey is OKGOBXODUWTHAJ-RNLLHNEJSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-14(2)21(28)25(3)17-11-18(20(27)24-30)19(23-12-17)22(29)26-10-9-16(13-26)15-7-5-4-6-8-15/h4-8,14,16-19,23,30H,9-13H2,1-3H3,(H,24,27)/t16-,17?,18-,19-/m0/s1.
What are the key properties of (2S,3S)-N-hydroxy-5-[methyl(2-methylpropanoyl)amino]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide?
(2S,3S)-N-hydroxy-5-[methyl(2-methylpropanoyl)amino]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide has a molecular weight of 416.52 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-hydroxy-5-[methyl(2-methylpropanoyl)amino]-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 45487399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).