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

C22H35N7O5 — CID 66546135

IUPAC(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]pyrazolidine-3-carboxamide
SMILESCN(C)CCOc1nccc(NC(=O)[C@@H]2CCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1
InChIInChI=1S/C22H35N7O5/c1-27(2)11-12-34-22-23-9-8-19(26-22)25-20(31)18-7-10-24-29(18)21(32)17(14-28(33)15-30)13-16-5-3-4-6-16/h8-9,15-18,24,33H,3-7,10-14H2,1-2H3,(H,23,25,26,31)/t17-,18+/m1/s1
InChIKeyFBKYGYTUDFMAFI-MSOLQXFVSA-N
MW477.57 g/mol
LogP0.51
Rot. Bonds12

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

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]pyrazolidine-3-carboxamide (PubChem CID 66546135) has the molecular formula C22H35N7O5 and a molecular weight of 477.57 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]pyrazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]pyrazolidine-3-carboxamide
PubChem CID66546135
Molecular FormulaC22H35N7O5
Molecular Weight477.57 g/mol
Exact Mass477.27
IUPAC Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]pyrazolidine-3-carboxamide
SMILESCN(C)CCOc1nccc(NC(=O)[C@@H]2CCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)n1
InChIInChI=1S/C22H35N7O5/c1-27(2)11-12-34-22-23-9-8-19(26-22)25-20(31)18-7-10-24-29(18)21(32)17(14-28(33)15-30)13-16-5-3-4-6-16/h8-9,15-18,24,33H,3-7,10-14H2,1-2H3,(H,23,25,26,31)/t17-,18+/m1/s1
InChIKeyFBKYGYTUDFMAFI-MSOLQXFVSA-N
XLogP0.51
TPSA140.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 50.51
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-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]pyrazolidine-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]pyrazolidine-3-carboxamide (CID 66546135) is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]pyrazolidine-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]pyrazolidine-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]pyrazolidine-3-carboxamide is CN(C)CCOc1nccc(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-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]pyrazolidine-3-carboxamide?
The InChIKey is FBKYGYTUDFMAFI-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H35N7O5/c1-27(2)11-12-34-22-23-9-8-19(26-22)25-20(31)18-7-10-24-29(18)21(32)17(14-28(33)15-30)13-16-5-3-4-6-16/h8-9,15-18,24,33H,3-7,10-14H2,1-2H3,(H,23,25,26,31)/t17-,18+/m1/s1.
What are the key properties of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]pyrazolidine-3-carboxamide?
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]pyrazolidine-3-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 0.51, 12 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-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]pyrazolidine-3-carboxamide is sourced from PubChem (CID 66546135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).