(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-methoxyphenyl)-2-pyridinyl]pyrazolidine-3-carboxamide

C26H33N5O5 — CID 66547740

IUPAC(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-methoxyphenyl)-2-pyridinyl]pyrazolidine-3-carboxamide
SMILESCOc1ccc(-c2ccc(NC(=O)[C@@H]3CCNN3C(=O)[C@H](CC3CCCC3)CN(O)C=O)nc2)cc1
InChIInChI=1S/C26H33N5O5/c1-36-22-9-6-19(7-10-22)20-8-11-24(27-15-20)29-25(33)23-12-13-28-31(23)26(34)21(16-30(35)17-32)14-18-4-2-3-5-18/h6-11,15,17-18,21,23,28,35H,2-5,12-14,16H2,1H3,(H,27,29,33)/t21-,23+/m1/s1
InChIKeyJLQYBXXIUGEZCD-GGAORHGYSA-N
MW495.58 g/mol
LogP2.85
Rot. Bonds10

About (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-methoxyphenyl)-2-pyridinyl]pyrazolidine-3-carboxamide

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-methoxyphenyl)-2-pyridinyl]pyrazolidine-3-carboxamide (PubChem CID 66547740) has the molecular formula C26H33N5O5 and a molecular weight of 495.58 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-methoxyphenyl)-2-pyridinyl]pyrazolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-methoxyphenyl)-2-pyridinyl]pyrazolidine-3-carboxamide
PubChem CID66547740
Molecular FormulaC26H33N5O5
Molecular Weight495.58 g/mol
Exact Mass495.25
IUPAC Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-methoxyphenyl)-2-pyridinyl]pyrazolidine-3-carboxamide
SMILESCOc1ccc(-c2ccc(NC(=O)[C@@H]3CCNN3C(=O)[C@H](CC3CCCC3)CN(O)C=O)nc2)cc1
InChIInChI=1S/C26H33N5O5/c1-36-22-9-6-19(7-10-22)20-8-11-24(27-15-20)29-25(33)23-12-13-28-31(23)26(34)21(16-30(35)17-32)14-18-4-2-3-5-18/h6-11,15,17-18,21,23,28,35H,2-5,12-14,16H2,1H3,(H,27,29,33)/t21-,23+/m1/s1
InChIKeyJLQYBXXIUGEZCD-GGAORHGYSA-N
XLogP2.85
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[5-(4-methoxyphenyl)-2-pyridinyl]pyrazolidine-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-methoxyphenyl)-2-pyridinyl]pyrazolidine-3-carboxamide (CID 66547740) is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-methoxyphenyl)-2-pyridinyl]pyrazolidine-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-methoxyphenyl)-2-pyridinyl]pyrazolidine-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-methoxyphenyl)-2-pyridinyl]pyrazolidine-3-carboxamide is COc1ccc(-c2ccc(NC(=O)[C@@H]3CCNN3C(=O)[C@H](CC3CCCC3)CN(O)C=O)nc2)cc1.
What is the InChIKey of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-methoxyphenyl)-2-pyridinyl]pyrazolidine-3-carboxamide?
The InChIKey is JLQYBXXIUGEZCD-GGAORHGYSA-N. The full InChI is InChI=1S/C26H33N5O5/c1-36-22-9-6-19(7-10-22)20-8-11-24(27-15-20)29-25(33)23-12-13-28-31(23)26(34)21(16-30(35)17-32)14-18-4-2-3-5-18/h6-11,15,17-18,21,23,28,35H,2-5,12-14,16H2,1H3,(H,27,29,33)/t21-,23+/m1/s1.
What are the key properties of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-methoxyphenyl)-2-pyridinyl]pyrazolidine-3-carboxamide?
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-methoxyphenyl)-2-pyridinyl]pyrazolidine-3-carboxamide has a molecular weight of 495.58 g/mol, XLogP of 2.85, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-[5-(4-methoxyphenyl)-2-pyridinyl]pyrazolidine-3-carboxamide is sourced from PubChem (CID 66547740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).