(3R,4S)-1-[N-cyano-C-(1,3-dihydroisoindol-2-yl)carbonimidoyl]-N-hydroxy-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide

C27H30N6O3 — CID 87348590

IUPAC(3R,4S)-1-[N-cyano-C-(1,3-dihydroisoindol-2-yl)carbonimidoyl]-N-hydroxy-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide
SMILESN#C/N=C(\N1Cc2ccccc2C1)N1CC[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C27H30N6O3/c28-18-29-27(33-15-20-8-4-5-9-21(20)16-33)32-13-11-23(24(17-32)25(34)30-36)26(35)31-12-10-22(14-31)19-6-2-1-3-7-19/h1-9,22-24,36H,10-17H2,(H,30,34)/b29-27-/t22-,23-,24-/m0/s1
InChIKeyMTGKSKWDBGMYEL-FTMHZMJPSA-N
MW486.58 g/mol
LogP2.30
Rot. Bonds3

About (3R,4S)-1-[N-cyano-C-(1,3-dihydroisoindol-2-yl)carbonimidoyl]-N-hydroxy-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide

(3R,4S)-1-[N-cyano-C-(1,3-dihydroisoindol-2-yl)carbonimidoyl]-N-hydroxy-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide (PubChem CID 87348590) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is (3R,4S)-1-[N-cyano-C-(1,3-dihydroisoindol-2-yl)carbonimidoyl]-N-hydroxy-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-[N-cyano-C-(1,3-dihydroisoindol-2-yl)carbonimidoyl]-N-hydroxy-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide
PubChem CID87348590
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name(3R,4S)-1-[N-cyano-C-(1,3-dihydroisoindol-2-yl)carbonimidoyl]-N-hydroxy-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide
SMILESN#C/N=C(\N1Cc2ccccc2C1)N1CC[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1
InChIInChI=1S/C27H30N6O3/c28-18-29-27(33-15-20-8-4-5-9-21(20)16-33)32-13-11-23(24(17-32)25(34)30-36)26(35)31-12-10-22(14-31)19-6-2-1-3-7-19/h1-9,22-24,36H,10-17H2,(H,30,34)/b29-27-/t22-,23-,24-/m0/s1
InChIKeyMTGKSKWDBGMYEL-FTMHZMJPSA-N
XLogP2.30
TPSA112.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-1-(N-cyano-C-thiomorpholin-4-ylcarbonimidoyl)-N-hydroxy-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide
CID 87348985
1-[4-(difluoromethoxy)benzoyl]-N-hydroxy-4-(3-phenylpyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 87928721
(6S)-N-hydroxy-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]spiro[2.5]octane-7-carboxamide
CID 87234865
(1S,2S,5R)-N-hydroxy-5-(methanesulfonamido)-2-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexane-1-carboxamide
CID 87349129
(2-hydroxycyclopentyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 110014366
(2S)-N-hydroxy-2-(4-phenylpiperidine-1-carbonyl)piperidine-3-carboxamide
CID 59117548
(2-phenylcyclopropyl)-(3-phenylpyrrolidin-1-yl)methanone;hydrochloride
CID 5331349
[(1R,3S,4S)-3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl]carbamic acid
CID 90884756
N-hydroxy-6-[(3S)-3-phenylpyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-7-carboxamide
CID 87234655
[(3S,4S)-3-(hydroxycarbamoyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]cyclohexyl]methyl-(oxolan-3-yl)carbamic acid
CID 87531598
7-(hydroxycarbamoyl)-6-[(3R)-3-phenylpyrrolidine-1-carbonyl]-5-azaspiro[2.5]octane-5-carboxylic acid
CID 118536371
[3-(hydroxycarbamoyl)-4-(4-phenylpiperidine-1-carbonyl)cyclohexyl] carbamate
CID 87348398

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[N-cyano-C-(1,3-dihydroisoindol-2-yl)carbonimidoyl]-N-hydroxy-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-[N-cyano-C-(1,3-dihydroisoindol-2-yl)carbonimidoyl]-N-hydroxy-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide (CID 87348590) is (3R,4S)-1-[N-cyano-C-(1,3-dihydroisoindol-2-yl)carbonimidoyl]-N-hydroxy-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-[N-cyano-C-(1,3-dihydroisoindol-2-yl)carbonimidoyl]-N-hydroxy-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-[N-cyano-C-(1,3-dihydroisoindol-2-yl)carbonimidoyl]-N-hydroxy-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide is N#C/N=C(\N1Cc2ccccc2C1)N1CC[C@H](C(=O)N2CC[C@H](c3ccccc3)C2)[C@@H](C(=O)NO)C1.
What is the InChIKey of (3R,4S)-1-[N-cyano-C-(1,3-dihydroisoindol-2-yl)carbonimidoyl]-N-hydroxy-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide?
The InChIKey is MTGKSKWDBGMYEL-FTMHZMJPSA-N. The full InChI is InChI=1S/C27H30N6O3/c28-18-29-27(33-15-20-8-4-5-9-21(20)16-33)32-13-11-23(24(17-32)25(34)30-36)26(35)31-12-10-22(14-31)19-6-2-1-3-7-19/h1-9,22-24,36H,10-17H2,(H,30,34)/b29-27-/t22-,23-,24-/m0/s1.
What are the key properties of (3R,4S)-1-[N-cyano-C-(1,3-dihydroisoindol-2-yl)carbonimidoyl]-N-hydroxy-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide?
(3R,4S)-1-[N-cyano-C-(1,3-dihydroisoindol-2-yl)carbonimidoyl]-N-hydroxy-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[N-cyano-C-(1,3-dihydroisoindol-2-yl)carbonimidoyl]-N-hydroxy-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]piperidine-3-carboxamide is sourced from PubChem (CID 87348590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).