(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridin-2-yldiazinane-3-carboxamide

C20H29N5O4 — CID 138454269

IUPAC(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridin-2-yldiazinane-3-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccccn1
InChIInChI=1S/C20H29N5O4/c26-14-24(29)13-16(12-15-6-1-2-7-15)20(28)25-17(8-5-11-22-25)19(27)23-18-9-3-4-10-21-18/h3-4,9-10,14-17,22,29H,1-2,5-8,11-13H2,(H,21,23,27)/t16-,17+/m1/s1
InChIKeyIGYIJLMSSQSKHF-SJORKVTESA-N
MW403.48 g/mol
LogP1.56
Rot. Bonds8

About (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridin-2-yldiazinane-3-carboxamide

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridin-2-yldiazinane-3-carboxamide (PubChem CID 138454269) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridin-2-yldiazinane-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridin-2-yldiazinane-3-carboxamide
PubChem CID138454269
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridin-2-yldiazinane-3-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccccn1
InChIInChI=1S/C20H29N5O4/c26-14-24(29)13-16(12-15-6-1-2-7-15)20(28)25-17(8-5-11-22-25)19(27)23-18-9-3-4-10-21-18/h3-4,9-10,14-17,22,29H,1-2,5-8,11-13H2,(H,21,23,27)/t16-,17+/m1/s1
InChIKeyIGYIJLMSSQSKHF-SJORKVTESA-N
XLogP1.56
TPSA114.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.56
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-pyridin-2-yldiazinane-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridin-2-yldiazinane-3-carboxamide (CID 138454269) is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridin-2-yldiazinane-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridin-2-yldiazinane-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridin-2-yldiazinane-3-carboxamide is O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccccn1.
What is the InChIKey of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridin-2-yldiazinane-3-carboxamide?
The InChIKey is IGYIJLMSSQSKHF-SJORKVTESA-N. The full InChI is InChI=1S/C20H29N5O4/c26-14-24(29)13-16(12-15-6-1-2-7-15)20(28)25-17(8-5-11-22-25)19(27)23-18-9-3-4-10-21-18/h3-4,9-10,14-17,22,29H,1-2,5-8,11-13H2,(H,21,23,27)/t16-,17+/m1/s1.
What are the key properties of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridin-2-yldiazinane-3-carboxamide?
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyridin-2-yldiazinane-3-carboxamide has a molecular weight of 403.48 g/mol, XLogP of 1.56, 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-pyridin-2-yldiazinane-3-carboxamide is sourced from PubChem (CID 138454269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).