(2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[(1R)-7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide

C28H41FN4O4 — CID 142706636

IUPAC(2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[(1R)-7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC2[C@@H](C1)N2Cc1ccc(F)cc1
InChIInChI=1S/C28H41FN4O4/c1-28(2,3)25(30-26(35)21(16-32(37)18-34)14-19-6-4-5-7-19)27(36)31-13-12-23-24(17-31)33(23)15-20-8-10-22(29)11-9-20/h8-11,18-19,21,23-25,37H,4-7,12-17H2,1-3H3,(H,30,35)/t21-,23?,24-,25-,33?/m1/s1
InChIKeyDGYXKDBLGLZKQE-DLNNRBLESA-N
MW516.66 g/mol
LogP3.19
Rot. Bonds10

About (2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[(1R)-7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide

(2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[(1R)-7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide (PubChem CID 142706636) has the molecular formula C28H41FN4O4 and a molecular weight of 516.66 g/mol. Its IUPAC name is (2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[(1R)-7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

Compound Name(2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[(1R)-7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide
PubChem CID142706636
Molecular FormulaC28H41FN4O4
Molecular Weight516.66 g/mol
Exact Mass516.31
IUPAC Name(2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[(1R)-7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC2[C@@H](C1)N2Cc1ccc(F)cc1
InChIInChI=1S/C28H41FN4O4/c1-28(2,3)25(30-26(35)21(16-32(37)18-34)14-19-6-4-5-7-19)27(36)31-13-12-23-24(17-31)33(23)15-20-8-10-22(29)11-9-20/h8-11,18-19,21,23-25,37H,4-7,12-17H2,1-3H3,(H,30,35)/t21-,23?,24-,25-,33?/m1/s1
InChIKeyDGYXKDBLGLZKQE-DLNNRBLESA-N
XLogP3.19
TPSA92.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[(1R)-7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
The IUPAC name of (2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[(1R)-7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide (CID 142706636) is (2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[(1R)-7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide.
What is the SMILES notation for (2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[(1R)-7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
The canonical SMILES for (2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[(1R)-7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide is CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCC2[C@@H](C1)N2Cc1ccc(F)cc1.
What is the InChIKey of (2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[(1R)-7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
The InChIKey is DGYXKDBLGLZKQE-DLNNRBLESA-N. The full InChI is InChI=1S/C28H41FN4O4/c1-28(2,3)25(30-26(35)21(16-32(37)18-34)14-19-6-4-5-7-19)27(36)31-13-12-23-24(17-31)33(23)15-20-8-10-22(29)11-9-20/h8-11,18-19,21,23-25,37H,4-7,12-17H2,1-3H3,(H,30,35)/t21-,23?,24-,25-,33?/m1/s1.
What are the key properties of (2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[(1R)-7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
(2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[(1R)-7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 516.66 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cyclopentylmethyl)-N-[(2S)-1-[(1R)-7-[(4-fluorophenyl)methyl]-3,7-diazabicyclo[4.1.0]heptan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 142706636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).