N-[(2S,3S,5S)-3-hydroxy-6-(hydroxyamino)-5-(1-hydroxycycloheptyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide

C28H34N4O5 — CID 56980513

IUPACN-[(2S,3S,5S)-3-hydroxy-6-(hydroxyamino)-5-(1-hydroxycycloheptyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)[C@@H](O)CC(C(=O)NO)C1(O)CCCCCC1)c1cnc2ccccc2n1
InChIInChI=1S/C28H34N4O5/c33-25(17-20(26(34)32-37)28(36)14-8-1-2-9-15-28)23(16-19-10-4-3-5-11-19)31-27(35)24-18-29-21-12-6-7-13-22(21)30-24/h3-7,10-13,18,20,23,25,33,36-37H,1-2,8-9,14-17H2,(H,31,35)(H,32,34)/t20?,23-,25-/m0/s1
InChIKeyXMYMHBLLRAGEJY-WAXYSGSMSA-N
MW506.60 g/mol
LogP2.93
Rot. Bonds9

About N-[(2S,3S,5S)-3-hydroxy-6-(hydroxyamino)-5-(1-hydroxycycloheptyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide

N-[(2S,3S,5S)-3-hydroxy-6-(hydroxyamino)-5-(1-hydroxycycloheptyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide (PubChem CID 56980513) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is N-[(2S,3S,5S)-3-hydroxy-6-(hydroxyamino)-5-(1-hydroxycycloheptyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S,5S)-3-hydroxy-6-(hydroxyamino)-5-(1-hydroxycycloheptyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide
PubChem CID56980513
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC NameN-[(2S,3S,5S)-3-hydroxy-6-(hydroxyamino)-5-(1-hydroxycycloheptyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)[C@@H](O)CC(C(=O)NO)C1(O)CCCCCC1)c1cnc2ccccc2n1
InChIInChI=1S/C28H34N4O5/c33-25(17-20(26(34)32-37)28(36)14-8-1-2-9-15-28)23(16-19-10-4-3-5-11-19)31-27(35)24-18-29-21-12-6-7-13-22(21)30-24/h3-7,10-13,18,20,23,25,33,36-37H,1-2,8-9,14-17H2,(H,31,35)(H,32,34)/t20?,23-,25-/m0/s1
InChIKeyXMYMHBLLRAGEJY-WAXYSGSMSA-N
XLogP2.93
TPSA144.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[(2S,3S,5S)-3-hydroxy-6-(hydroxyamino)-5-(1-hydroxycycloheptyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide?
The IUPAC name of N-[(2S,3S,5S)-3-hydroxy-6-(hydroxyamino)-5-(1-hydroxycycloheptyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide (CID 56980513) is N-[(2S,3S,5S)-3-hydroxy-6-(hydroxyamino)-5-(1-hydroxycycloheptyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[(2S,3S,5S)-3-hydroxy-6-(hydroxyamino)-5-(1-hydroxycycloheptyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[(2S,3S,5S)-3-hydroxy-6-(hydroxyamino)-5-(1-hydroxycycloheptyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide is O=C(N[C@@H](Cc1ccccc1)[C@@H](O)CC(C(=O)NO)C1(O)CCCCCC1)c1cnc2ccccc2n1.
What is the InChIKey of N-[(2S,3S,5S)-3-hydroxy-6-(hydroxyamino)-5-(1-hydroxycycloheptyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide?
The InChIKey is XMYMHBLLRAGEJY-WAXYSGSMSA-N. The full InChI is InChI=1S/C28H34N4O5/c33-25(17-20(26(34)32-37)28(36)14-8-1-2-9-15-28)23(16-19-10-4-3-5-11-19)31-27(35)24-18-29-21-12-6-7-13-22(21)30-24/h3-7,10-13,18,20,23,25,33,36-37H,1-2,8-9,14-17H2,(H,31,35)(H,32,34)/t20?,23-,25-/m0/s1.
What are the key properties of N-[(2S,3S,5S)-3-hydroxy-6-(hydroxyamino)-5-(1-hydroxycycloheptyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide?
N-[(2S,3S,5S)-3-hydroxy-6-(hydroxyamino)-5-(1-hydroxycycloheptyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide has a molecular weight of 506.60 g/mol, XLogP of 2.93, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5S)-3-hydroxy-6-(hydroxyamino)-5-(1-hydroxycycloheptyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 56980513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).