(8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-phenyl-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide

C24H36N4O6 — CID 10961787

IUPAC(8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-phenyl-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2ccccc2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C24H36N4O6/c1-16(2)15-19-18(22(30)28-33)11-8-14-34-24(32)25-13-7-6-12-20(27-21(19)29)23(31)26-17-9-4-3-5-10-17/h3-5,9-10,16,18-20,33H,6-8,11-15H2,1-2H3,(H,25,32)(H,26,31)(H,27,29)(H,28,30)/t18-,19+,20-/m0/s1
InChIKeyTUXNXHXUXJGQEC-ZCNNSNEGSA-N
MW476.57 g/mol
LogP2.58
Rot. Bonds5

About (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-phenyl-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide

(8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-phenyl-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (PubChem CID 10961787) has the molecular formula C24H36N4O6 and a molecular weight of 476.57 g/mol. Its IUPAC name is (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-phenyl-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide.

Molecular Properties

Compound Name(8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-phenyl-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
PubChem CID10961787
Molecular FormulaC24H36N4O6
Molecular Weight476.57 g/mol
Exact Mass476.26
IUPAC Name(8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-phenyl-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2ccccc2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C24H36N4O6/c1-16(2)15-19-18(22(30)28-33)11-8-14-34-24(32)25-13-7-6-12-20(27-21(19)29)23(31)26-17-9-4-3-5-10-17/h3-5,9-10,16,18-20,33H,6-8,11-15H2,1-2H3,(H,25,32)(H,26,31)(H,27,29)(H,28,30)/t18-,19+,20-/m0/s1
InChIKeyTUXNXHXUXJGQEC-ZCNNSNEGSA-N
XLogP2.58
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 52.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-phenyl-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The IUPAC name of (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-phenyl-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (CID 10961787) is (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-phenyl-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide.
What is the SMILES notation for (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-phenyl-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The canonical SMILES for (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-phenyl-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2ccccc2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO.
What is the InChIKey of (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-phenyl-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The InChIKey is TUXNXHXUXJGQEC-ZCNNSNEGSA-N. The full InChI is InChI=1S/C24H36N4O6/c1-16(2)15-19-18(22(30)28-33)11-8-14-34-24(32)25-13-7-6-12-20(27-21(19)29)23(31)26-17-9-4-3-5-10-17/h3-5,9-10,16,18-20,33H,6-8,11-15H2,1-2H3,(H,25,32)(H,26,31)(H,27,29)(H,28,30)/t18-,19+,20-/m0/s1.
What are the key properties of (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-phenyl-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
(8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-phenyl-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide has a molecular weight of 476.57 g/mol, XLogP of 2.58, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-phenyl-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is sourced from PubChem (CID 10961787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).