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

C23H38N8O4 — CID 66546136

IUPAC(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]pyrazolidine-3-carboxamide
SMILESCN(C)CCCNc1nccc(NC(=O)[C@@H]2CCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1
InChIInChI=1S/C23H38N8O4/c1-29(2)13-5-10-24-23-25-11-9-20(28-23)27-21(33)19-8-12-26-31(19)22(34)18(15-30(35)16-32)14-17-6-3-4-7-17/h9,11,16-19,26,35H,3-8,10,12-15H2,1-2H3,(H2,24,25,27,28,33)/t18-,19+/m1/s1
InChIKeyOSIPHYMKTIHEFK-MOPGFXCFSA-N
MW490.61 g/mol
LogP0.93
Rot. Bonds13

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

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]pyrazolidine-3-carboxamide (PubChem CID 66546136) has the molecular formula C23H38N8O4 and a molecular weight of 490.61 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]pyrazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]pyrazolidine-3-carboxamide
PubChem CID66546136
Molecular FormulaC23H38N8O4
Molecular Weight490.61 g/mol
Exact Mass490.30
IUPAC Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]pyrazolidine-3-carboxamide
SMILESCN(C)CCCNc1nccc(NC(=O)[C@@H]2CCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1
InChIInChI=1S/C23H38N8O4/c1-29(2)13-5-10-24-23-25-11-9-20(28-23)27-21(33)19-8-12-26-31(19)22(34)18(15-30(35)16-32)14-17-6-3-4-7-17/h9,11,16-19,26,35H,3-8,10,12-15H2,1-2H3,(H2,24,25,27,28,33)/t18-,19+/m1/s1
InChIKeyOSIPHYMKTIHEFK-MOPGFXCFSA-N
XLogP0.93
TPSA143.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]pyrazolidine-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]pyrazolidine-3-carboxamide (CID 66546136) is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]pyrazolidine-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]pyrazolidine-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]pyrazolidine-3-carboxamide is CN(C)CCCNc1nccc(NC(=O)[C@@H]2CCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1.
What is the InChIKey of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]pyrazolidine-3-carboxamide?
The InChIKey is OSIPHYMKTIHEFK-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H38N8O4/c1-29(2)13-5-10-24-23-25-11-9-20(28-23)27-21(33)19-8-12-26-31(19)22(34)18(15-30(35)16-32)14-17-6-3-4-7-17/h9,11,16-19,26,35H,3-8,10,12-15H2,1-2H3,(H2,24,25,27,28,33)/t18-,19+/m1/s1.
What are the key properties of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]pyrazolidine-3-carboxamide?
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[3-(dimethylamino)propylamino]pyrimidin-4-yl]pyrazolidine-3-carboxamide has a molecular weight of 490.61 g/mol, XLogP of 0.93, 13 rotatable bonds, 4 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-[3-(dimethylamino)propylamino]pyrimidin-4-yl]pyrazolidine-3-carboxamide is sourced from PubChem (CID 66546136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).