N-[(2S,3S)-3-hydroxy-6-(hydroxyamino)-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide

C30H36N4O5 — CID 57221827

IUPACN-[(2S,3S)-3-hydroxy-6-(hydroxyamino)-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide
SMILESO=C(CC[C@H](O)[C@](Cc1ccccc1)(NC(=O)c1cnc2ccccc2n1)C1(O)C2CCCC1CCC2)NO
InChIInChI=1S/C30H36N4O5/c35-26(16-17-27(36)34-39)29(18-20-8-2-1-3-9-20,30(38)21-10-6-11-22(30)13-7-12-21)33-28(37)25-19-31-23-14-4-5-15-24(23)32-25/h1-5,8-9,14-15,19,21-22,26,35,38-39H,6-7,10-13,16-18H2,(H,33,37)(H,34,36)/t21?,22?,26-,29-,30?/m0/s1
InChIKeySZVYYESJXVXHPQ-IPTXWDFPSA-N
MW532.64 g/mol
LogP3.32
Rot. Bonds9

About N-[(2S,3S)-3-hydroxy-6-(hydroxyamino)-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide

N-[(2S,3S)-3-hydroxy-6-(hydroxyamino)-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide (PubChem CID 57221827) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is N-[(2S,3S)-3-hydroxy-6-(hydroxyamino)-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-hydroxy-6-(hydroxyamino)-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide
PubChem CID57221827
Molecular FormulaC30H36N4O5
Molecular Weight532.64 g/mol
Exact Mass532.27
IUPAC NameN-[(2S,3S)-3-hydroxy-6-(hydroxyamino)-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide
SMILESO=C(CC[C@H](O)[C@](Cc1ccccc1)(NC(=O)c1cnc2ccccc2n1)C1(O)C2CCCC1CCC2)NO
InChIInChI=1S/C30H36N4O5/c35-26(16-17-27(36)34-39)29(18-20-8-2-1-3-9-20,30(38)21-10-6-11-22(30)13-7-12-21)33-28(37)25-19-31-23-14-4-5-15-24(23)32-25/h1-5,8-9,14-15,19,21-22,26,35,38-39H,6-7,10-13,16-18H2,(H,33,37)(H,34,36)/t21?,22?,26-,29-,30?/m0/s1
InChIKeySZVYYESJXVXHPQ-IPTXWDFPSA-N
XLogP3.32
TPSA144.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 53.32
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)-3-hydroxy-6-(hydroxyamino)-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide?
The IUPAC name of N-[(2S,3S)-3-hydroxy-6-(hydroxyamino)-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide (CID 57221827) is N-[(2S,3S)-3-hydroxy-6-(hydroxyamino)-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide.
What is the SMILES notation for N-[(2S,3S)-3-hydroxy-6-(hydroxyamino)-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide?
The canonical SMILES for N-[(2S,3S)-3-hydroxy-6-(hydroxyamino)-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide is O=C(CC[C@H](O)[C@](Cc1ccccc1)(NC(=O)c1cnc2ccccc2n1)C1(O)C2CCCC1CCC2)NO.
What is the InChIKey of N-[(2S,3S)-3-hydroxy-6-(hydroxyamino)-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide?
The InChIKey is SZVYYESJXVXHPQ-IPTXWDFPSA-N. The full InChI is InChI=1S/C30H36N4O5/c35-26(16-17-27(36)34-39)29(18-20-8-2-1-3-9-20,30(38)21-10-6-11-22(30)13-7-12-21)33-28(37)25-19-31-23-14-4-5-15-24(23)32-25/h1-5,8-9,14-15,19,21-22,26,35,38-39H,6-7,10-13,16-18H2,(H,33,37)(H,34,36)/t21?,22?,26-,29-,30?/m0/s1.
What are the key properties of N-[(2S,3S)-3-hydroxy-6-(hydroxyamino)-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide?
N-[(2S,3S)-3-hydroxy-6-(hydroxyamino)-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide has a molecular weight of 532.64 g/mol, XLogP of 3.32, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-hydroxy-6-(hydroxyamino)-2-(9-hydroxy-9-bicyclo[3.3.1]nonanyl)-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 57221827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).