(6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyrimidin-4-yl-5-azaspiro[2.4]heptane-6-carboxamide

C20H29N5O4 — CID 138728803

IUPAC(6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyrimidin-4-yl-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ccncn1
InChIInChI=1S/C20H29N5O4/c1-2-3-4-5-15(11-24(29)14-26)19(28)25-12-20(7-8-20)10-16(25)18(27)23-17-6-9-21-13-22-17/h6,9,13-16,29H,2-5,7-8,10-12H2,1H3,(H,21,22,23,27)/t15-,16+/m1/s1
InChIKeyUUNIPAVHNFKGSE-CVEARBPZSA-N
MW403.48 g/mol
LogP1.84
Rot. Bonds10

About (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyrimidin-4-yl-5-azaspiro[2.4]heptane-6-carboxamide

(6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyrimidin-4-yl-5-azaspiro[2.4]heptane-6-carboxamide (PubChem CID 138728803) has the molecular formula C20H29N5O4 and a molecular weight of 403.48 g/mol. Its IUPAC name is (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyrimidin-4-yl-5-azaspiro[2.4]heptane-6-carboxamide.

Molecular Properties

Compound Name(6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyrimidin-4-yl-5-azaspiro[2.4]heptane-6-carboxamide
PubChem CID138728803
Molecular FormulaC20H29N5O4
Molecular Weight403.48 g/mol
Exact Mass403.22
IUPAC Name(6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyrimidin-4-yl-5-azaspiro[2.4]heptane-6-carboxamide
SMILESCCCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ccncn1
InChIInChI=1S/C20H29N5O4/c1-2-3-4-5-15(11-24(29)14-26)19(28)25-12-20(7-8-20)10-16(25)18(27)23-17-6-9-21-13-22-17/h6,9,13-16,29H,2-5,7-8,10-12H2,1H3,(H,21,22,23,27)/t15-,16+/m1/s1
InChIKeyUUNIPAVHNFKGSE-CVEARBPZSA-N
XLogP1.84
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyrimidin-4-yl-5-azaspiro[2.4]heptane-6-carboxamide?
The IUPAC name of (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyrimidin-4-yl-5-azaspiro[2.4]heptane-6-carboxamide (CID 138728803) is (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyrimidin-4-yl-5-azaspiro[2.4]heptane-6-carboxamide.
What is the SMILES notation for (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyrimidin-4-yl-5-azaspiro[2.4]heptane-6-carboxamide?
The canonical SMILES for (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyrimidin-4-yl-5-azaspiro[2.4]heptane-6-carboxamide is CCCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1ccncn1.
What is the InChIKey of (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyrimidin-4-yl-5-azaspiro[2.4]heptane-6-carboxamide?
The InChIKey is UUNIPAVHNFKGSE-CVEARBPZSA-N. The full InChI is InChI=1S/C20H29N5O4/c1-2-3-4-5-15(11-24(29)14-26)19(28)25-12-20(7-8-20)10-16(25)18(27)23-17-6-9-21-13-22-17/h6,9,13-16,29H,2-5,7-8,10-12H2,1H3,(H,21,22,23,27)/t15-,16+/m1/s1.
What are the key properties of (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyrimidin-4-yl-5-azaspiro[2.4]heptane-6-carboxamide?
(6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyrimidin-4-yl-5-azaspiro[2.4]heptane-6-carboxamide has a molecular weight of 403.48 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[(2R)-2-[[formyl(hydroxy)amino]methyl]heptanoyl]-N-pyrimidin-4-yl-5-azaspiro[2.4]heptane-6-carboxamide is sourced from PubChem (CID 138728803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).