(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-yldiazinane-3-carboxamide

C19H28N6O4 — CID 155511087

IUPAC(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-yldiazinane-3-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccncn1
InChIInChI=1S/C19H28N6O4/c26-13-24(29)11-15(10-14-4-1-2-5-14)19(28)25-16(6-3-8-22-25)18(27)23-17-7-9-20-12-21-17/h7,9,12-16,22,29H,1-6,8,10-11H2,(H,20,21,23,27)/t15-,16+/m1/s1
InChIKeyXHXZPSXFANIZCA-CVEARBPZSA-N
MW404.47 g/mol
LogP0.95
Rot. Bonds8

About (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-yldiazinane-3-carboxamide

(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-yldiazinane-3-carboxamide (PubChem CID 155511087) has the molecular formula C19H28N6O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-yldiazinane-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-yldiazinane-3-carboxamide
PubChem CID155511087
Molecular FormulaC19H28N6O4
Molecular Weight404.47 g/mol
Exact Mass404.22
IUPAC Name(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-yldiazinane-3-carboxamide
SMILESO=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccncn1
InChIInChI=1S/C19H28N6O4/c26-13-24(29)11-15(10-14-4-1-2-5-14)19(28)25-16(6-3-8-22-25)18(27)23-17-7-9-20-12-21-17/h7,9,12-16,22,29H,1-6,8,10-11H2,(H,20,21,23,27)/t15-,16+/m1/s1
InChIKeyXHXZPSXFANIZCA-CVEARBPZSA-N
XLogP0.95
TPSA127.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 50.95
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-pyrimidin-4-yldiazinane-3-carboxamide?
The IUPAC name of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-yldiazinane-3-carboxamide (CID 155511087) is (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-yldiazinane-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-yldiazinane-3-carboxamide?
The canonical SMILES for (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-yldiazinane-3-carboxamide is O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1NCCC[C@H]1C(=O)Nc1ccncn1.
What is the InChIKey of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-yldiazinane-3-carboxamide?
The InChIKey is XHXZPSXFANIZCA-CVEARBPZSA-N. The full InChI is InChI=1S/C19H28N6O4/c26-13-24(29)11-15(10-14-4-1-2-5-14)19(28)25-16(6-3-8-22-25)18(27)23-17-7-9-20-12-21-17/h7,9,12-16,22,29H,1-6,8,10-11H2,(H,20,21,23,27)/t15-,16+/m1/s1.
What are the key properties of (3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-yldiazinane-3-carboxamide?
(3S)-2-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]-N-pyrimidin-4-yldiazinane-3-carboxamide has a molecular weight of 404.47 g/mol, XLogP of 0.95, 8 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-pyrimidin-4-yldiazinane-3-carboxamide is sourced from PubChem (CID 155511087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).