N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]acetyl]pyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide

C25H40N6O4 — CID 158719308

IUPACN-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]acetyl]pyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide
SMILESCN(C)CCCCc1nccc(CC(=O)[C@@H]2CCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1
InChIInChI=1S/C25H40N6O4/c1-29(2)14-6-5-9-24-26-12-10-21(28-24)16-23(33)22-11-13-27-31(22)25(34)20(17-30(35)18-32)15-19-7-3-4-8-19/h10,12,18-20,22,27,35H,3-9,11,13-17H2,1-2H3/t20-,22+/m1/s1
InChIKeyIJSBVUBANDXIJD-IRLDBZIGSA-N
MW488.63 g/mol
LogP1.62
Rot. Bonds14

About N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]acetyl]pyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide

N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]acetyl]pyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide (PubChem CID 158719308) has the molecular formula C25H40N6O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]acetyl]pyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]acetyl]pyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide
PubChem CID158719308
Molecular FormulaC25H40N6O4
Molecular Weight488.63 g/mol
Exact Mass488.31
IUPAC NameN-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]acetyl]pyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide
SMILESCN(C)CCCCc1nccc(CC(=O)[C@@H]2CCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1
InChIInChI=1S/C25H40N6O4/c1-29(2)14-6-5-9-24-26-12-10-21(28-24)16-23(33)22-11-13-27-31(22)25(34)20(17-30(35)18-32)15-19-7-3-4-8-19/h10,12,18-20,22,27,35H,3-9,11,13-17H2,1-2H3/t20-,22+/m1/s1
InChIKeyIJSBVUBANDXIJD-IRLDBZIGSA-N
XLogP1.62
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]acetyl]pyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]acetyl]pyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide (CID 158719308) is N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]acetyl]pyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]acetyl]pyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]acetyl]pyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide is CN(C)CCCCc1nccc(CC(=O)[C@@H]2CCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1.
What is the InChIKey of N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]acetyl]pyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide?
The InChIKey is IJSBVUBANDXIJD-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H40N6O4/c1-29(2)14-6-5-9-24-26-12-10-21(28-24)16-23(33)22-11-13-27-31(22)25(34)20(17-30(35)18-32)15-19-7-3-4-8-19/h10,12,18-20,22,27,35H,3-9,11,13-17H2,1-2H3/t20-,22+/m1/s1.
What are the key properties of N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]acetyl]pyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide?
N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]acetyl]pyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide has a molecular weight of 488.63 g/mol, XLogP of 1.62, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(cyclopentylmethyl)-3-[(5S)-5-[2-[2-[4-(dimethylamino)butyl]pyrimidin-4-yl]acetyl]pyrazolidin-1-yl]-3-oxopropyl]-N-hydroxyformamide is sourced from PubChem (CID 158719308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).