N-[(2R)-2-(cyclopentylmethyl)-3-[(2S,4R)-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide

C23H29FN4O5 — CID 58016122

IUPACN-[(2R)-2-(cyclopentylmethyl)-3-[(2S,4R)-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1C[C@H](F)C[C@H]1c1nc2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C23H29FN4O5/c24-16-8-19(22-25-17-9-20-21(10-18(17)26-22)33-6-5-32-20)28(12-16)23(30)15(11-27(31)13-29)7-14-3-1-2-4-14/h9-10,13-16,19,31H,1-8,11-12H2,(H,25,26)/t15-,16-,19+/m1/s1
InChIKeySTIGFSXCDTXKKO-MDZRGWNJSA-N
MW460.51 g/mol
LogP2.99
Rot. Bonds7

About N-[(2R)-2-(cyclopentylmethyl)-3-[(2S,4R)-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide

N-[(2R)-2-(cyclopentylmethyl)-3-[(2S,4R)-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide (PubChem CID 58016122) has the molecular formula C23H29FN4O5 and a molecular weight of 460.51 g/mol. Its IUPAC name is N-[(2R)-2-(cyclopentylmethyl)-3-[(2S,4R)-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-2-(cyclopentylmethyl)-3-[(2S,4R)-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide
PubChem CID58016122
Molecular FormulaC23H29FN4O5
Molecular Weight460.51 g/mol
Exact Mass460.21
IUPAC NameN-[(2R)-2-(cyclopentylmethyl)-3-[(2S,4R)-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1C[C@H](F)C[C@H]1c1nc2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C23H29FN4O5/c24-16-8-19(22-25-17-9-20-21(10-18(17)26-22)33-6-5-32-20)28(12-16)23(30)15(11-27(31)13-29)7-14-3-1-2-4-14/h9-10,13-16,19,31H,1-8,11-12H2,(H,25,26)/t15-,16-,19+/m1/s1
InChIKeySTIGFSXCDTXKKO-MDZRGWNJSA-N
XLogP2.99
TPSA107.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

N-[(2S)-3-[(2S)-2-(1H-benzo[f]benzimidazol-2-yl)pyrrolidin-1-yl]-2-(cyclopentylmethyl)-3-oxopropyl]-N-hydroxyformamide
CID 87681314
N-[(2R)-2-[(2S)-2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
CID 58016156
N-[2-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
CID 87681024
N-[(2S)-2-[(2S)-2-(6-amino-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
CID 87682944
N-[(2R)-2-[(2S)-2-(7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
CID 58016155
N-hydroxy-N-[2-[(2S)-2-(6-nitro-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]hexyl]formamide
CID 143500352
2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)thiane 1,1-dioxide
CID 104520286
N-[(2R)-2-[(2S)-2-[6-(benzenesulfonamido)-1H-benzimidazol-2-yl]pyrrolidine-1-carbonyl]hexyl]-N-hydroxyformamide
CID 58016089
2-[(2S,4R)-4-fluoropyrrolidin-2-yl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 86637334
(2R)-N-[(1S)-1-(1H-benzo[f]benzimidazol-2-yl)-2,2-dimethylpropyl]-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanamide
CID 10161106
(2S,4S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 118712594
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)cyclopentane-1-carboxylic acid
CID 103551600

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(cyclopentylmethyl)-3-[(2S,4R)-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-2-(cyclopentylmethyl)-3-[(2S,4R)-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide (CID 58016122) is N-[(2R)-2-(cyclopentylmethyl)-3-[(2S,4R)-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-2-(cyclopentylmethyl)-3-[(2S,4R)-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-2-(cyclopentylmethyl)-3-[(2S,4R)-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide is O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1C[C@H](F)C[C@H]1c1nc2cc3c(cc2[nH]1)OCCO3.
What is the InChIKey of N-[(2R)-2-(cyclopentylmethyl)-3-[(2S,4R)-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is STIGFSXCDTXKKO-MDZRGWNJSA-N. The full InChI is InChI=1S/C23H29FN4O5/c24-16-8-19(22-25-17-9-20-21(10-18(17)26-22)33-6-5-32-20)28(12-16)23(30)15(11-27(31)13-29)7-14-3-1-2-4-14/h9-10,13-16,19,31H,1-8,11-12H2,(H,25,26)/t15-,16-,19+/m1/s1.
What are the key properties of N-[(2R)-2-(cyclopentylmethyl)-3-[(2S,4R)-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide?
N-[(2R)-2-(cyclopentylmethyl)-3-[(2S,4R)-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 460.51 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(cyclopentylmethyl)-3-[(2S,4R)-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-4-fluoropyrrolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 58016122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).