N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid

C16H26BFN6O3 — CID 59689245

IUPACN-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid
SMILESCB(O)N(CC(=O)N1C[C@@H](F)C[C@H]1C(N)=O)[C@@H]1CC[C@H](Cn2cncn2)C1
InChIInChI=1S/C16H26BFN6O3/c1-17(27)24(8-15(25)23-7-12(18)5-14(23)16(19)26)13-3-2-11(4-13)6-22-10-20-9-21-22/h9-14,27H,2-8H2,1H3,(H2,19,26)/t11-,12-,13+,14-/m0/s1
InChIKeyBWKMYVVPCJYSBN-FQUUOJAGSA-N
MW380.23 g/mol
LogP-0.72
Rot. Bonds7

About N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid

N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid (PubChem CID 59689245) has the molecular formula C16H26BFN6O3 and a molecular weight of 380.23 g/mol. Its IUPAC name is N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid.

Molecular Properties

Compound NameN-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid
PubChem CID59689245
Molecular FormulaC16H26BFN6O3
Molecular Weight380.23 g/mol
Exact Mass380.21
IUPAC NameN-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid
SMILESCB(O)N(CC(=O)N1C[C@@H](F)C[C@H]1C(N)=O)[C@@H]1CC[C@H](Cn2cncn2)C1
InChIInChI=1S/C16H26BFN6O3/c1-17(27)24(8-15(25)23-7-12(18)5-14(23)16(19)26)13-3-2-11(4-13)6-22-10-20-9-21-22/h9-14,27H,2-8H2,1H3,(H2,19,26)/t11-,12-,13+,14-/m0/s1
InChIKeyBWKMYVVPCJYSBN-FQUUOJAGSA-N
XLogP-0.72
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 5-0.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid?
The IUPAC name of N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid (CID 59689245) is N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid.
What is the SMILES notation for N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid?
The canonical SMILES for N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid is CB(O)N(CC(=O)N1C[C@@H](F)C[C@H]1C(N)=O)[C@@H]1CC[C@H](Cn2cncn2)C1.
What is the InChIKey of N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid?
The InChIKey is BWKMYVVPCJYSBN-FQUUOJAGSA-N. The full InChI is InChI=1S/C16H26BFN6O3/c1-17(27)24(8-15(25)23-7-12(18)5-14(23)16(19)26)13-3-2-11(4-13)6-22-10-20-9-21-22/h9-14,27H,2-8H2,1H3,(H2,19,26)/t11-,12-,13+,14-/m0/s1.
What are the key properties of N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid?
N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid has a molecular weight of 380.23 g/mol, XLogP of -0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-methyl-N-[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]boronamidic acid is sourced from PubChem (CID 59689245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).