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

C25H38N4O6 — CID 11027381

IUPAC(8S,11R,12S)-8-N-benzyl-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)NCc2ccccc2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C25H38N4O6/c1-17(2)15-20-19(23(31)29-34)11-8-14-35-25(33)26-13-7-6-12-21(28-22(20)30)24(32)27-16-18-9-4-3-5-10-18/h3-5,9-10,17,19-21,34H,6-8,11-16H2,1-2H3,(H,26,33)(H,27,32)(H,28,30)(H,29,31)/t19-,20+,21-/m0/s1
InChIKeyIRWVNSOBGYUYHQ-HBMCJLEFSA-N
MW490.60 g/mol
LogP2.26
Rot. Bonds6

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

(8S,11R,12S)-8-N-benzyl-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (PubChem CID 11027381) has the molecular formula C25H38N4O6 and a molecular weight of 490.60 g/mol. Its IUPAC name is (8S,11R,12S)-8-N-benzyl-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide.

Molecular Properties

Compound Name(8S,11R,12S)-8-N-benzyl-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
PubChem CID11027381
Molecular FormulaC25H38N4O6
Molecular Weight490.60 g/mol
Exact Mass490.28
IUPAC Name(8S,11R,12S)-8-N-benzyl-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)NCc2ccccc2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C25H38N4O6/c1-17(2)15-20-19(23(31)29-34)11-8-14-35-25(33)26-13-7-6-12-21(28-22(20)30)24(32)27-16-18-9-4-3-5-10-18/h3-5,9-10,17,19-21,34H,6-8,11-16H2,1-2H3,(H,26,33)(H,27,32)(H,28,30)(H,29,31)/t19-,20+,21-/m0/s1
InChIKeyIRWVNSOBGYUYHQ-HBMCJLEFSA-N
XLogP2.26
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 52.26
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)-8-N-benzyl-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The IUPAC name of (8S,11R,12S)-8-N-benzyl-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (CID 11027381) is (8S,11R,12S)-8-N-benzyl-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide.
What is the SMILES notation for (8S,11R,12S)-8-N-benzyl-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The canonical SMILES for (8S,11R,12S)-8-N-benzyl-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCc2ccccc2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO.
What is the InChIKey of (8S,11R,12S)-8-N-benzyl-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The InChIKey is IRWVNSOBGYUYHQ-HBMCJLEFSA-N. The full InChI is InChI=1S/C25H38N4O6/c1-17(2)15-20-19(23(31)29-34)11-8-14-35-25(33)26-13-7-6-12-21(28-22(20)30)24(32)27-16-18-9-4-3-5-10-18/h3-5,9-10,17,19-21,34H,6-8,11-16H2,1-2H3,(H,26,33)(H,27,32)(H,28,30)(H,29,31)/t19-,20+,21-/m0/s1.
What are the key properties of (8S,11R,12S)-8-N-benzyl-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
(8S,11R,12S)-8-N-benzyl-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide has a molecular weight of 490.60 g/mol, XLogP of 2.26, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,12S)-8-N-benzyl-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is sourced from PubChem (CID 11027381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).