(8S,11R,12S)-11-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide

C35H42F6N6O7 — CID 11967143

IUPAC(8S,11R,12S)-11-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESO=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)[C@@H](C(=O)NO)CCCO1
InChIInChI=1S/C35H42F6N6O7/c36-34(37,38)24-17-23(18-25(19-24)35(39,40)41)22-8-6-21(7-9-22)16-27-26(31(50)46-53)4-3-15-54-33(52)43-10-2-1-5-28(45-30(27)49)32(51)44-20-29(48)47-13-11-42-12-14-47/h6-9,17-19,26-28,42,53H,1-5,10-16,20H2,(H,43,52)(H,44,51)(H,45,49)(H,46,50)/t26-,27+,28-/m0/s1
InChIKeyLCWWOMJWYGNKJF-IARZGTGTSA-N
MW772.74 g/mol
LogP3.39
Rot. Bonds7

About (8S,11R,12S)-11-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide

(8S,11R,12S)-11-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (PubChem CID 11967143) has the molecular formula C35H42F6N6O7 and a molecular weight of 772.74 g/mol. Its IUPAC name is (8S,11R,12S)-11-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide.

Molecular Properties

Compound Name(8S,11R,12S)-11-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
PubChem CID11967143
Molecular FormulaC35H42F6N6O7
Molecular Weight772.74 g/mol
Exact Mass772.30
IUPAC Name(8S,11R,12S)-11-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESO=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)[C@@H](C(=O)NO)CCCO1
InChIInChI=1S/C35H42F6N6O7/c36-34(37,38)24-17-23(18-25(19-24)35(39,40)41)22-8-6-21(7-9-22)16-27-26(31(50)46-53)4-3-15-54-33(52)43-10-2-1-5-28(45-30(27)49)32(51)44-20-29(48)47-13-11-42-12-14-47/h6-9,17-19,26-28,42,53H,1-5,10-16,20H2,(H,43,52)(H,44,51)(H,45,49)(H,46,50)/t26-,27+,28-/m0/s1
InChIKeyLCWWOMJWYGNKJF-IARZGTGTSA-N
XLogP3.39
TPSA178.20 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.74
LogP ≤ 53.39
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)-11-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-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)-11-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The IUPAC name of (8S,11R,12S)-11-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (CID 11967143) is (8S,11R,12S)-11-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide.
What is the SMILES notation for (8S,11R,12S)-11-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The canonical SMILES for (8S,11R,12S)-11-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)[C@@H](C(=O)NO)CCCO1.
What is the InChIKey of (8S,11R,12S)-11-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The InChIKey is LCWWOMJWYGNKJF-IARZGTGTSA-N. The full InChI is InChI=1S/C35H42F6N6O7/c36-34(37,38)24-17-23(18-25(19-24)35(39,40)41)22-8-6-21(7-9-22)16-27-26(31(50)46-53)4-3-15-54-33(52)43-10-2-1-5-28(45-30(27)49)32(51)44-20-29(48)47-13-11-42-12-14-47/h6-9,17-19,26-28,42,53H,1-5,10-16,20H2,(H,43,52)(H,44,51)(H,45,49)(H,46,50)/t26-,27+,28-/m0/s1.
What are the key properties of (8S,11R,12S)-11-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
(8S,11R,12S)-11-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide has a molecular weight of 772.74 g/mol, XLogP of 3.39, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,12S)-11-[[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]methyl]-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is sourced from PubChem (CID 11967143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).