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

C20H31N7O4 — CID 66546133

IUPAC(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(dimethylamino)pyrimidin-4-yl]pyrazolidine-3-carboxamide
SMILESCN(C)c1nccc(NC(=O)[C@@H]2CCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1
InChIInChI=1S/C20H31N7O4/c1-25(2)20-21-9-8-17(24-20)23-18(29)16-7-10-22-27(16)19(30)15(12-26(31)13-28)11-14-5-3-4-6-14/h8-9,13-16,22,31H,3-7,10-12H2,1-2H3,(H,21,23,24,29)/t15-,16+/m1/s1
InChIKeyOMTXZJFPNYDIPP-CVEARBPZSA-N
MW433.51 g/mol
LogP0.63
Rot. Bonds9

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

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(dimethylamino)pyrimidin-4-yl]pyrazolidine-3-carboxamide (PubChem CID 66546133) has the molecular formula C20H31N7O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(dimethylamino)pyrimidin-4-yl]pyrazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(dimethylamino)pyrimidin-4-yl]pyrazolidine-3-carboxamide
PubChem CID66546133
Molecular FormulaC20H31N7O4
Molecular Weight433.51 g/mol
Exact Mass433.24
IUPAC Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(dimethylamino)pyrimidin-4-yl]pyrazolidine-3-carboxamide
SMILESCN(C)c1nccc(NC(=O)[C@@H]2CCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1
InChIInChI=1S/C20H31N7O4/c1-25(2)20-21-9-8-17(24-20)23-18(29)16-7-10-22-27(16)19(30)15(12-26(31)13-28)11-14-5-3-4-6-14/h8-9,13-16,22,31H,3-7,10-12H2,1-2H3,(H,21,23,24,29)/t15-,16+/m1/s1
InChIKeyOMTXZJFPNYDIPP-CVEARBPZSA-N
XLogP0.63
TPSA131.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(dimethylamino)pyrimidin-4-yl]pyrazolidine-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(dimethylamino)pyrimidin-4-yl]pyrazolidine-3-carboxamide (CID 66546133) is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(dimethylamino)pyrimidin-4-yl]pyrazolidine-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(dimethylamino)pyrimidin-4-yl]pyrazolidine-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(dimethylamino)pyrimidin-4-yl]pyrazolidine-3-carboxamide is CN(C)c1nccc(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-(dimethylamino)pyrimidin-4-yl]pyrazolidine-3-carboxamide?
The InChIKey is OMTXZJFPNYDIPP-CVEARBPZSA-N. The full InChI is InChI=1S/C20H31N7O4/c1-25(2)20-21-9-8-17(24-20)23-18(29)16-7-10-22-27(16)19(30)15(12-26(31)13-28)11-14-5-3-4-6-14/h8-9,13-16,22,31H,3-7,10-12H2,1-2H3,(H,21,23,24,29)/t15-,16+/m1/s1.
What are the key properties of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(dimethylamino)pyrimidin-4-yl]pyrazolidine-3-carboxamide?
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(dimethylamino)pyrimidin-4-yl]pyrazolidine-3-carboxamide has a molecular weight of 433.51 g/mol, XLogP of 0.63, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-(dimethylamino)pyrimidin-4-yl]pyrazolidine-3-carboxamide is sourced from PubChem (CID 66546133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).