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

C34H43F3N6O7 — CID 10009978

IUPAC(8S,11R,12S)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESO=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIInChI=1S/C34H43F3N6O7/c35-34(36,37)27-8-2-1-6-24(27)23-12-10-22(11-13-23)20-26-25(31(46)42-49)7-5-19-50-33(48)39-14-4-3-9-28(41-30(26)45)32(47)40-21-29(44)43-17-15-38-16-18-43/h1-2,6,8,10-13,25-26,28,38,49H,3-5,7,9,14-21H2,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t25-,26+,28-/m0/s1
InChIKeyDQLDJYJWPVFOFC-REUBFRLUSA-N
MW704.75 g/mol
LogP2.38
Rot. Bonds7

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

(8S,11R,12S)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (PubChem CID 10009978) has the molecular formula C34H43F3N6O7 and a molecular weight of 704.75 g/mol. Its IUPAC name is (8S,11R,12S)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-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-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
PubChem CID10009978
Molecular FormulaC34H43F3N6O7
Molecular Weight704.75 g/mol
Exact Mass704.31
IUPAC Name(8S,11R,12S)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESO=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1
InChIInChI=1S/C34H43F3N6O7/c35-34(36,37)27-8-2-1-6-24(27)23-12-10-22(11-13-23)20-26-25(31(46)42-49)7-5-19-50-33(48)39-14-4-3-9-28(41-30(26)45)32(47)40-21-29(44)43-17-15-38-16-18-43/h1-2,6,8,10-13,25-26,28,38,49H,3-5,7,9,14-21H2,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t25-,26+,28-/m0/s1
InChIKeyDQLDJYJWPVFOFC-REUBFRLUSA-N
XLogP2.38
TPSA178.20 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.75
LogP ≤ 52.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-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-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-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-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (CID 10009978) is (8S,11R,12S)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-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-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-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-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)[C@@H](C(=O)NO)CCCO1.
What is the InChIKey of (8S,11R,12S)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The InChIKey is DQLDJYJWPVFOFC-REUBFRLUSA-N. The full InChI is InChI=1S/C34H43F3N6O7/c35-34(36,37)27-8-2-1-6-24(27)23-12-10-22(11-13-23)20-26-25(31(46)42-49)7-5-19-50-33(48)39-14-4-3-9-28(41-30(26)45)32(47)40-21-29(44)43-17-15-38-16-18-43/h1-2,6,8,10-13,25-26,28,38,49H,3-5,7,9,14-21H2,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t25-,26+,28-/m0/s1.
What are the key properties of (8S,11R,12S)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
(8S,11R,12S)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide has a molecular weight of 704.75 g/mol, XLogP of 2.38, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,12S)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is sourced from PubChem (CID 10009978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).