(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)diazinane-3-carboxamide

C20H28FN5O4 — CID 155560644

IUPAC(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)diazinane-3-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccc(F)cn1
InChIInChI=1S/C20H28FN5O4/c21-16-7-8-18(22-11-16)24-19(28)17-6-3-9-23-26(17)20(29)15(12-25(30)13-27)10-14-4-1-2-5-14/h7-8,11,13-15,17,23,30H,1-6,9-10,12H2,(H,22,24,28)/t15-,17+/m1/s1
InChIKeyKFPZJAZORKBUHA-WBVHZDCISA-N
MW421.47 g/mol
LogP1.70
Rot. Bonds8

About (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)diazinane-3-carboxamide

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)diazinane-3-carboxamide (PubChem CID 155560644) has the molecular formula C20H28FN5O4 and a molecular weight of 421.47 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)diazinane-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)diazinane-3-carboxamide
PubChem CID155560644
Molecular FormulaC20H28FN5O4
Molecular Weight421.47 g/mol
Exact Mass421.21
IUPAC Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)diazinane-3-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccc(F)cn1
InChIInChI=1S/C20H28FN5O4/c21-16-7-8-18(22-11-16)24-19(28)17-6-3-9-23-26(17)20(29)15(12-25(30)13-27)10-14-4-1-2-5-14/h7-8,11,13-15,17,23,30H,1-6,9-10,12H2,(H,22,24,28)/t15-,17+/m1/s1
InChIKeyKFPZJAZORKBUHA-WBVHZDCISA-N
XLogP1.70
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-fluoro-2-pyridinyl)diazinane-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)diazinane-3-carboxamide (CID 155560644) is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)diazinane-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)diazinane-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)diazinane-3-carboxamide is O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccc(F)cn1.
What is the InChIKey of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)diazinane-3-carboxamide?
The InChIKey is KFPZJAZORKBUHA-WBVHZDCISA-N. The full InChI is InChI=1S/C20H28FN5O4/c21-16-7-8-18(22-11-16)24-19(28)17-6-3-9-23-26(17)20(29)15(12-25(30)13-27)10-14-4-1-2-5-14/h7-8,11,13-15,17,23,30H,1-6,9-10,12H2,(H,22,24,28)/t15-,17+/m1/s1.
What are the key properties of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)diazinane-3-carboxamide?
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)diazinane-3-carboxamide has a molecular weight of 421.47 g/mol, XLogP of 1.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-(5-fluoro-2-pyridinyl)diazinane-3-carboxamide is sourced from PubChem (CID 155560644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).