N-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethylbutanamide

C28H42ClN5O5 — CID 76842978

IUPACN-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethylbutanamide
SMILESCN(C(=O)C(NC(=O)C(CC1CCCC1)CN(O)C=O)C(C)(C)C)C1CCN(C(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C28H42ClN5O5/c1-28(2,3)23(31-25(36)20(17-34(39)18-35)16-19-8-5-6-9-19)27(38)32(4)21-11-14-33(15-12-21)26(37)22-10-7-13-30-24(22)29/h7,10,13,18-21,23,39H,5-6,8-9,11-12,14-17H2,1-4H3,(H,31,36)
InChIKeyFCHBWGJCHQJTML-UHFFFAOYSA-N
MW564.13 g/mol
LogP3.37
Rot. Bonds10

About N-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethylbutanamide

N-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethylbutanamide (PubChem CID 76842978) has the molecular formula C28H42ClN5O5 and a molecular weight of 564.13 g/mol. Its IUPAC name is N-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethylbutanamide.

Molecular Properties

Compound NameN-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethylbutanamide
PubChem CID76842978
Molecular FormulaC28H42ClN5O5
Molecular Weight564.13 g/mol
Exact Mass563.29
IUPAC NameN-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethylbutanamide
SMILESCN(C(=O)C(NC(=O)C(CC1CCCC1)CN(O)C=O)C(C)(C)C)C1CCN(C(=O)c2cccnc2Cl)CC1
InChIInChI=1S/C28H42ClN5O5/c1-28(2,3)23(31-25(36)20(17-34(39)18-35)16-19-8-5-6-9-19)27(38)32(4)21-11-14-33(15-12-21)26(37)22-10-7-13-30-24(22)29/h7,10,13,18-21,23,39H,5-6,8-9,11-12,14-17H2,1-4H3,(H,31,36)
InChIKeyFCHBWGJCHQJTML-UHFFFAOYSA-N
XLogP3.37
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.13
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 N-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethylbutanamide?
The IUPAC name of N-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethylbutanamide (CID 76842978) is N-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethylbutanamide.
What is the SMILES notation for N-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethylbutanamide?
The canonical SMILES for N-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethylbutanamide is CN(C(=O)C(NC(=O)C(CC1CCCC1)CN(O)C=O)C(C)(C)C)C1CCN(C(=O)c2cccnc2Cl)CC1.
What is the InChIKey of N-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethylbutanamide?
The InChIKey is FCHBWGJCHQJTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42ClN5O5/c1-28(2,3)23(31-25(36)20(17-34(39)18-35)16-19-8-5-6-9-19)27(38)32(4)21-11-14-33(15-12-21)26(37)22-10-7-13-30-24(22)29/h7,10,13,18-21,23,39H,5-6,8-9,11-12,14-17H2,1-4H3,(H,31,36).
What are the key properties of N-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethylbutanamide?
N-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethylbutanamide has a molecular weight of 564.13 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloropyridine-3-carbonyl)piperidin-4-yl]-2-[[2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]amino]-N,3,3-trimethylbutanamide is sourced from PubChem (CID 76842978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).