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

C34H43F3N6O7 — CID 10887027

IUPAC(8S,11R,12S)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[4-[3-(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(-c3cccc(C(F)(F)F)c3)cc2)[C@@H](C(=O)NO)CCCO1
InChIInChI=1S/C34H43F3N6O7/c35-34(36,37)25-6-3-5-24(20-25)23-11-9-22(10-12-23)19-27-26(31(46)42-49)7-4-18-50-33(48)39-13-2-1-8-28(41-30(27)45)32(47)40-21-29(44)43-16-14-38-15-17-43/h3,5-6,9-12,20,26-28,38,49H,1-2,4,7-8,13-19,21H2,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t26-,27+,28-/m0/s1
InChIKeyQMTWRDGSYLQRRX-IARZGTGTSA-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-[3-(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-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (PubChem CID 10887027) 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-[3-(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-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
PubChem CID10887027
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-[3-(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(-c3cccc(C(F)(F)F)c3)cc2)[C@@H](C(=O)NO)CCCO1
InChIInChI=1S/C34H43F3N6O7/c35-34(36,37)25-6-3-5-24(20-25)23-11-9-22(10-12-23)19-27-26(31(46)42-49)7-4-18-50-33(48)39-13-2-1-8-28(41-30(27)45)32(47)40-21-29(44)43-16-14-38-15-17-43/h3,5-6,9-12,20,26-28,38,49H,1-2,4,7-8,13-19,21H2,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t26-,27+,28-/m0/s1
InChIKeyQMTWRDGSYLQRRX-IARZGTGTSA-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-[3-(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-[3-(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-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (CID 10887027) is (8S,11R,12S)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[4-[3-(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-[3-(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-[3-(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(-c3cccc(C(F)(F)F)c3)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-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The InChIKey is QMTWRDGSYLQRRX-IARZGTGTSA-N. The full InChI is InChI=1S/C34H43F3N6O7/c35-34(36,37)25-6-3-5-24(20-25)23-11-9-22(10-12-23)19-27-26(31(46)42-49)7-4-18-50-33(48)39-13-2-1-8-28(41-30(27)45)32(47)40-21-29(44)43-16-14-38-15-17-43/h3,5-6,9-12,20,26-28,38,49H,1-2,4,7-8,13-19,21H2,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t26-,27+,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-[3-(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-[3-(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-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is sourced from PubChem (CID 10887027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).