(8S,9R,12S)-N-hydroxy-12-(1H-indole-3-carbonyl)-9-(2-methylpropyl)-10-oxo-2-oxa-11-azabicyclo[12.2.2]octadeca-1(16),14,17-triene-8-carboxamide

C30H37N3O5 — CID 10098158

IUPAC(8S,9R,12S)-N-hydroxy-12-(1H-indole-3-carbonyl)-9-(2-methylpropyl)-10-oxo-2-oxa-11-azabicyclo[12.2.2]octadeca-1(16),14,17-triene-8-carboxamide
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)c2c[nH]c3ccccc23)Cc2ccc(cc2)OCCCCC[C@@H]1C(=O)NO
InChIInChI=1S/C30H37N3O5/c1-19(2)16-24-23(30(36)33-37)9-4-3-7-15-38-21-13-11-20(12-14-21)17-27(32-29(24)35)28(34)25-18-31-26-10-6-5-8-22(25)26/h5-6,8,10-14,18-19,23-24,27,31,37H,3-4,7,9,15-17H2,1-2H3,(H,32,35)(H,33,36)/t23-,24+,27-/m0/s1
InChIKeyQQWABDFFKSDQLH-XFAFFCHDSA-N
MW519.64 g/mol
LogP4.81
Rot. Bonds5

About (8S,9R,12S)-N-hydroxy-12-(1H-indole-3-carbonyl)-9-(2-methylpropyl)-10-oxo-2-oxa-11-azabicyclo[12.2.2]octadeca-1(16),14,17-triene-8-carboxamide

(8S,9R,12S)-N-hydroxy-12-(1H-indole-3-carbonyl)-9-(2-methylpropyl)-10-oxo-2-oxa-11-azabicyclo[12.2.2]octadeca-1(16),14,17-triene-8-carboxamide (PubChem CID 10098158) has the molecular formula C30H37N3O5 and a molecular weight of 519.64 g/mol. Its IUPAC name is (8S,9R,12S)-N-hydroxy-12-(1H-indole-3-carbonyl)-9-(2-methylpropyl)-10-oxo-2-oxa-11-azabicyclo[12.2.2]octadeca-1(16),14,17-triene-8-carboxamide.

Molecular Properties

Compound Name(8S,9R,12S)-N-hydroxy-12-(1H-indole-3-carbonyl)-9-(2-methylpropyl)-10-oxo-2-oxa-11-azabicyclo[12.2.2]octadeca-1(16),14,17-triene-8-carboxamide
PubChem CID10098158
Molecular FormulaC30H37N3O5
Molecular Weight519.64 g/mol
Exact Mass519.27
IUPAC Name(8S,9R,12S)-N-hydroxy-12-(1H-indole-3-carbonyl)-9-(2-methylpropyl)-10-oxo-2-oxa-11-azabicyclo[12.2.2]octadeca-1(16),14,17-triene-8-carboxamide
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)c2c[nH]c3ccccc23)Cc2ccc(cc2)OCCCCC[C@@H]1C(=O)NO
InChIInChI=1S/C30H37N3O5/c1-19(2)16-24-23(30(36)33-37)9-4-3-7-15-38-21-13-11-20(12-14-21)17-27(32-29(24)35)28(34)25-18-31-26-10-6-5-8-22(25)26/h5-6,8,10-14,18-19,23-24,27,31,37H,3-4,7,9,15-17H2,1-2H3,(H,32,35)(H,33,36)/t23-,24+,27-/m0/s1
InChIKeyQQWABDFFKSDQLH-XFAFFCHDSA-N
XLogP4.81
TPSA120.52 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 54.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (8S,9R,12S)-N-hydroxy-12-(1H-indole-3-carbonyl)-9-(2-methylpropyl)-10-oxo-2-oxa-11-azabicyclo[12.2.2]octadeca-1(16),14,17-triene-8-carboxamide?
The IUPAC name of (8S,9R,12S)-N-hydroxy-12-(1H-indole-3-carbonyl)-9-(2-methylpropyl)-10-oxo-2-oxa-11-azabicyclo[12.2.2]octadeca-1(16),14,17-triene-8-carboxamide (CID 10098158) is (8S,9R,12S)-N-hydroxy-12-(1H-indole-3-carbonyl)-9-(2-methylpropyl)-10-oxo-2-oxa-11-azabicyclo[12.2.2]octadeca-1(16),14,17-triene-8-carboxamide.
What is the SMILES notation for (8S,9R,12S)-N-hydroxy-12-(1H-indole-3-carbonyl)-9-(2-methylpropyl)-10-oxo-2-oxa-11-azabicyclo[12.2.2]octadeca-1(16),14,17-triene-8-carboxamide?
The canonical SMILES for (8S,9R,12S)-N-hydroxy-12-(1H-indole-3-carbonyl)-9-(2-methylpropyl)-10-oxo-2-oxa-11-azabicyclo[12.2.2]octadeca-1(16),14,17-triene-8-carboxamide is CC(C)C[C@H]1C(=O)N[C@H](C(=O)c2c[nH]c3ccccc23)Cc2ccc(cc2)OCCCCC[C@@H]1C(=O)NO.
What is the InChIKey of (8S,9R,12S)-N-hydroxy-12-(1H-indole-3-carbonyl)-9-(2-methylpropyl)-10-oxo-2-oxa-11-azabicyclo[12.2.2]octadeca-1(16),14,17-triene-8-carboxamide?
The InChIKey is QQWABDFFKSDQLH-XFAFFCHDSA-N. The full InChI is InChI=1S/C30H37N3O5/c1-19(2)16-24-23(30(36)33-37)9-4-3-7-15-38-21-13-11-20(12-14-21)17-27(32-29(24)35)28(34)25-18-31-26-10-6-5-8-22(25)26/h5-6,8,10-14,18-19,23-24,27,31,37H,3-4,7,9,15-17H2,1-2H3,(H,32,35)(H,33,36)/t23-,24+,27-/m0/s1.
What are the key properties of (8S,9R,12S)-N-hydroxy-12-(1H-indole-3-carbonyl)-9-(2-methylpropyl)-10-oxo-2-oxa-11-azabicyclo[12.2.2]octadeca-1(16),14,17-triene-8-carboxamide?
(8S,9R,12S)-N-hydroxy-12-(1H-indole-3-carbonyl)-9-(2-methylpropyl)-10-oxo-2-oxa-11-azabicyclo[12.2.2]octadeca-1(16),14,17-triene-8-carboxamide has a molecular weight of 519.64 g/mol, XLogP of 4.81, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,12S)-N-hydroxy-12-(1H-indole-3-carbonyl)-9-(2-methylpropyl)-10-oxo-2-oxa-11-azabicyclo[12.2.2]octadeca-1(16),14,17-triene-8-carboxamide is sourced from PubChem (CID 10098158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).