(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-3-[formyl(hydroxy)amino]propanamide

C24H38N6O4 — CID 59979583

IUPAC(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-3-[formyl(hydroxy)amino]propanamide
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H38N6O4/c1-24(2,3)20(22(33)28-11-13-29(14-12-28)23-25-9-6-10-26-23)27-21(32)19(16-30(34)17-31)15-18-7-4-5-8-18/h6,9-10,17-20,34H,4-5,7-8,11-16H2,1-3H3,(H,27,32)/t19-,20-/m1/s1
InChIKeyLILOJGCPBXFVDF-WOJBJXKFSA-N
MW474.61 g/mol
LogP1.70
Rot. Bonds9

About (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-3-[formyl(hydroxy)amino]propanamide

(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-3-[formyl(hydroxy)amino]propanamide (PubChem CID 59979583) has the molecular formula C24H38N6O4 and a molecular weight of 474.61 g/mol. Its IUPAC name is (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-3-[formyl(hydroxy)amino]propanamide.

Molecular Properties

Compound Name(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-3-[formyl(hydroxy)amino]propanamide
PubChem CID59979583
Molecular FormulaC24H38N6O4
Molecular Weight474.61 g/mol
Exact Mass474.30
IUPAC Name(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-3-[formyl(hydroxy)amino]propanamide
SMILESCC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H38N6O4/c1-24(2,3)20(22(33)28-11-13-29(14-12-28)23-25-9-6-10-26-23)27-21(32)19(16-30(34)17-31)15-18-7-4-5-8-18/h6,9-10,17-20,34H,4-5,7-8,11-16H2,1-3H3,(H,27,32)/t19-,20-/m1/s1
InChIKeyLILOJGCPBXFVDF-WOJBJXKFSA-N
XLogP1.70
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
The IUPAC name of (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-3-[formyl(hydroxy)amino]propanamide (CID 59979583) is (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-3-[formyl(hydroxy)amino]propanamide.
What is the SMILES notation for (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
The canonical SMILES for (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-3-[formyl(hydroxy)amino]propanamide is CC(C)(C)[C@H](NC(=O)[C@H](CC1CCCC1)CN(O)C=O)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
The InChIKey is LILOJGCPBXFVDF-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H38N6O4/c1-24(2,3)20(22(33)28-11-13-29(14-12-28)23-25-9-6-10-26-23)27-21(32)19(16-30(34)17-31)15-18-7-4-5-8-18/h6,9-10,17-20,34H,4-5,7-8,11-16H2,1-3H3,(H,27,32)/t19-,20-/m1/s1.
What are the key properties of (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-3-[formyl(hydroxy)amino]propanamide?
(2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-3-[formyl(hydroxy)amino]propanamide has a molecular weight of 474.61 g/mol, XLogP of 1.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cyclopentylmethyl)-N-[(2S)-3,3-dimethyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]-3-[formyl(hydroxy)amino]propanamide is sourced from PubChem (CID 59979583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).