(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrazolidine-3-carboxamide

C23H36N8O4 — CID 66546132

IUPAC(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrazolidine-3-carboxamide
SMILESCN1CCN(c2nccc(NC(=O)[C@@H]3CCNN3C(=O)[C@H](CC3CCCC3)CN(O)C=O)n2)CC1
InChIInChI=1S/C23H36N8O4/c1-28-10-12-29(13-11-28)23-24-8-7-20(27-23)26-21(33)19-6-9-25-31(19)22(34)18(15-30(35)16-32)14-17-4-2-3-5-17/h7-8,16-19,25,35H,2-6,9-15H2,1H3,(H,24,26,27,33)/t18-,19+/m1/s1
InChIKeyPPFXFCZHKNNSAH-MOPGFXCFSA-N
MW488.59 g/mol
LogP0.32
Rot. Bonds9

About (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrazolidine-3-carboxamide

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrazolidine-3-carboxamide (PubChem CID 66546132) has the molecular formula C23H36N8O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrazolidine-3-carboxamide
PubChem CID66546132
Molecular FormulaC23H36N8O4
Molecular Weight488.59 g/mol
Exact Mass488.29
IUPAC Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrazolidine-3-carboxamide
SMILESCN1CCN(c2nccc(NC(=O)[C@@H]3CCNN3C(=O)[C@H](CC3CCCC3)CN(O)C=O)n2)CC1
InChIInChI=1S/C23H36N8O4/c1-28-10-12-29(13-11-28)23-24-8-7-20(27-23)26-21(33)19-6-9-25-31(19)22(34)18(15-30(35)16-32)14-17-4-2-3-5-17/h7-8,16-19,25,35H,2-6,9-15H2,1H3,(H,24,26,27,33)/t18-,19+/m1/s1
InChIKeyPPFXFCZHKNNSAH-MOPGFXCFSA-N
XLogP0.32
TPSA134.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrazolidine-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrazolidine-3-carboxamide (CID 66546132) is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrazolidine-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrazolidine-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrazolidine-3-carboxamide is CN1CCN(c2nccc(NC(=O)[C@@H]3CCNN3C(=O)[C@H](CC3CCCC3)CN(O)C=O)n2)CC1.
What is the InChIKey of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrazolidine-3-carboxamide?
The InChIKey is PPFXFCZHKNNSAH-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H36N8O4/c1-28-10-12-29(13-11-28)23-24-8-7-20(27-23)26-21(33)19-6-9-25-31(19)22(34)18(15-30(35)16-32)14-17-4-2-3-5-17/h7-8,16-19,25,35H,2-6,9-15H2,1H3,(H,24,26,27,33)/t18-,19+/m1/s1.
What are the key properties of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrazolidine-3-carboxamide?
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrazolidine-3-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 0.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]pyrazolidine-3-carboxamide is sourced from PubChem (CID 66546132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).