(8S,11R,12S)-12-N-hydroxy-8-N-(2-morpholin-4-ylacetyl)-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide

C34H42F3N5O8 — CID 10327433

IUPAC(8S,11R,12S)-12-N-hydroxy-8-N-(2-morpholin-4-ylacetyl)-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESO=C(CN1CCOCC1)NC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1
InChIInChI=1S/C34H42F3N5O8/c35-34(36,37)27-8-2-1-6-24(27)23-12-10-22(11-13-23)20-26-25(31(45)41-48)7-5-17-50-33(47)38-14-4-3-9-28(39-30(26)44)32(46)40-29(43)21-42-15-18-49-19-16-42/h1-2,6,8,10-13,25-26,28,48H,3-5,7,9,14-21H2,(H,38,47)(H,39,44)(H,41,45)(H,40,43,46)/t25-,26+,28-/m0/s1
InChIKeyNKIKKGKLTPATLO-REUBFRLUSA-N
MW705.73 g/mol
LogP2.80
Rot. Bonds7

About (8S,11R,12S)-12-N-hydroxy-8-N-(2-morpholin-4-ylacetyl)-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide

(8S,11R,12S)-12-N-hydroxy-8-N-(2-morpholin-4-ylacetyl)-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (PubChem CID 10327433) has the molecular formula C34H42F3N5O8 and a molecular weight of 705.73 g/mol. Its IUPAC name is (8S,11R,12S)-12-N-hydroxy-8-N-(2-morpholin-4-ylacetyl)-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide.

Molecular Properties

Compound Name(8S,11R,12S)-12-N-hydroxy-8-N-(2-morpholin-4-ylacetyl)-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
PubChem CID10327433
Molecular FormulaC34H42F3N5O8
Molecular Weight705.73 g/mol
Exact Mass705.30
IUPAC Name(8S,11R,12S)-12-N-hydroxy-8-N-(2-morpholin-4-ylacetyl)-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESO=C(CN1CCOCC1)NC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1
InChIInChI=1S/C34H42F3N5O8/c35-34(36,37)27-8-2-1-6-24(27)23-12-10-22(11-13-23)20-26-25(31(45)41-48)7-5-17-50-33(47)38-14-4-3-9-28(39-30(26)44)32(46)40-29(43)21-42-15-18-49-19-16-42/h1-2,6,8,10-13,25-26,28,48H,3-5,7,9,14-21H2,(H,38,47)(H,39,44)(H,41,45)(H,40,43,46)/t25-,26+,28-/m0/s1
InChIKeyNKIKKGKLTPATLO-REUBFRLUSA-N
XLogP2.80
TPSA175.40 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500705.73
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (8S,11R,12S)-12-N-hydroxy-8-N-(2-morpholin-4-ylacetyl)-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,12S)-12-N-hydroxy-8-N-(2-morpholin-4-ylacetyl)-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The IUPAC name of (8S,11R,12S)-12-N-hydroxy-8-N-(2-morpholin-4-ylacetyl)-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (CID 10327433) is (8S,11R,12S)-12-N-hydroxy-8-N-(2-morpholin-4-ylacetyl)-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide.
What is the SMILES notation for (8S,11R,12S)-12-N-hydroxy-8-N-(2-morpholin-4-ylacetyl)-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The canonical SMILES for (8S,11R,12S)-12-N-hydroxy-8-N-(2-morpholin-4-ylacetyl)-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is O=C(CN1CCOCC1)NC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1.
What is the InChIKey of (8S,11R,12S)-12-N-hydroxy-8-N-(2-morpholin-4-ylacetyl)-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The InChIKey is NKIKKGKLTPATLO-REUBFRLUSA-N. The full InChI is InChI=1S/C34H42F3N5O8/c35-34(36,37)27-8-2-1-6-24(27)23-12-10-22(11-13-23)20-26-25(31(45)41-48)7-5-17-50-33(47)38-14-4-3-9-28(39-30(26)44)32(46)40-29(43)21-42-15-18-49-19-16-42/h1-2,6,8,10-13,25-26,28,48H,3-5,7,9,14-21H2,(H,38,47)(H,39,44)(H,41,45)(H,40,43,46)/t25-,26+,28-/m0/s1.
What are the key properties of (8S,11R,12S)-12-N-hydroxy-8-N-(2-morpholin-4-ylacetyl)-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
(8S,11R,12S)-12-N-hydroxy-8-N-(2-morpholin-4-ylacetyl)-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide has a molecular weight of 705.73 g/mol, XLogP of 2.80, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,12S)-12-N-hydroxy-8-N-(2-morpholin-4-ylacetyl)-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is sourced from PubChem (CID 10327433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).