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

C24H38N8O4 — CID 66546321

IUPAC(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]pyrazolidine-3-carboxamide
SMILESCN(C)[C@H]1CCN(c2nccc(NC(=O)[C@@H]3CCNN3C(=O)[C@H](CC3CCCC3)CN(O)C=O)n2)C1
InChIInChI=1S/C24H38N8O4/c1-29(2)19-9-12-30(15-19)24-25-10-8-21(28-24)27-22(34)20-7-11-26-32(20)23(35)18(14-31(36)16-33)13-17-5-3-4-6-17/h8,10,16-20,26,36H,3-7,9,11-15H2,1-2H3,(H,25,27,28,34)/t18-,19+,20+/m1/s1
InChIKeyYFXJJKBWSDRLLR-AABGKKOBSA-N
MW502.62 g/mol
LogP0.70
Rot. Bonds10

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

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]pyrazolidine-3-carboxamide (PubChem CID 66546321) has the molecular formula C24H38N8O4 and a molecular weight of 502.62 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]pyrazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]pyrazolidine-3-carboxamide
PubChem CID66546321
Molecular FormulaC24H38N8O4
Molecular Weight502.62 g/mol
Exact Mass502.30
IUPAC Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]pyrazolidine-3-carboxamide
SMILESCN(C)[C@H]1CCN(c2nccc(NC(=O)[C@@H]3CCNN3C(=O)[C@H](CC3CCCC3)CN(O)C=O)n2)C1
InChIInChI=1S/C24H38N8O4/c1-29(2)19-9-12-30(15-19)24-25-10-8-21(28-24)27-22(34)20-7-11-26-32(20)23(35)18(14-31(36)16-33)13-17-5-3-4-6-17/h8,10,16-20,26,36H,3-7,9,11-15H2,1-2H3,(H,25,27,28,34)/t18-,19+,20+/m1/s1
InChIKeyYFXJJKBWSDRLLR-AABGKKOBSA-N
XLogP0.70
TPSA134.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 50.70
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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]pyrazolidine-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]pyrazolidine-3-carboxamide (CID 66546321) is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[(3S)-3-(dimethylamino)pyrrolidin-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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]pyrazolidine-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]pyrazolidine-3-carboxamide is CN(C)[C@H]1CCN(c2nccc(NC(=O)[C@@H]3CCNN3C(=O)[C@H](CC3CCCC3)CN(O)C=O)n2)C1.
What is the InChIKey of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]pyrazolidine-3-carboxamide?
The InChIKey is YFXJJKBWSDRLLR-AABGKKOBSA-N. The full InChI is InChI=1S/C24H38N8O4/c1-29(2)19-9-12-30(15-19)24-25-10-8-21(28-24)27-22(34)20-7-11-26-32(20)23(35)18(14-31(36)16-33)13-17-5-3-4-6-17/h8,10,16-20,26,36H,3-7,9,11-15H2,1-2H3,(H,25,27,28,34)/t18-,19+,20+/m1/s1.
What are the key properties of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]pyrazolidine-3-carboxamide?
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]pyrazolidine-3-carboxamide has a molecular weight of 502.62 g/mol, XLogP of 0.70, 10 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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-4-yl]pyrazolidine-3-carboxamide is sourced from PubChem (CID 66546321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).