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

C31H38F3N5O7 — CID 11125147

IUPAC(8S,11R,12S)-12-N-hydroxy-8-N-[2-(methylamino)-2-oxoethyl]-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESCNC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1
InChIInChI=1S/C31H38F3N5O7/c1-35-26(40)18-37-29(43)25-10-4-5-15-36-30(44)46-16-6-8-22(28(42)39-45)23(27(41)38-25)17-19-11-13-20(14-12-19)21-7-2-3-9-24(21)31(32,33)34/h2-3,7,9,11-14,22-23,25,45H,4-6,8,10,15-18H2,1H3,(H,35,40)(H,36,44)(H,37,43)(H,38,41)(H,39,42)/t22-,23+,25-/m0/s1
InChIKeyFQRGCXYNQQKTLK-ARNLJNQMSA-N
MW649.67 g/mol
LogP2.69
Rot. Bonds7

About (8S,11R,12S)-12-N-hydroxy-8-N-[2-(methylamino)-2-oxoethyl]-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-(methylamino)-2-oxoethyl]-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (PubChem CID 11125147) has the molecular formula C31H38F3N5O7 and a molecular weight of 649.67 g/mol. Its IUPAC name is (8S,11R,12S)-12-N-hydroxy-8-N-[2-(methylamino)-2-oxoethyl]-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-(methylamino)-2-oxoethyl]-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
PubChem CID11125147
Molecular FormulaC31H38F3N5O7
Molecular Weight649.67 g/mol
Exact Mass649.27
IUPAC Name(8S,11R,12S)-12-N-hydroxy-8-N-[2-(methylamino)-2-oxoethyl]-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESCNC(=O)CNC(=O)[C@@H]1CCCCNC(=O)OCCC[C@H](C(=O)NO)[C@@H](Cc2ccc(-c3ccccc3C(F)(F)F)cc2)C(=O)N1
InChIInChI=1S/C31H38F3N5O7/c1-35-26(40)18-37-29(43)25-10-4-5-15-36-30(44)46-16-6-8-22(28(42)39-45)23(27(41)38-25)17-19-11-13-20(14-12-19)21-7-2-3-9-24(21)31(32,33)34/h2-3,7,9,11-14,22-23,25,45H,4-6,8,10,15-18H2,1H3,(H,35,40)(H,36,44)(H,37,43)(H,38,41)(H,39,42)/t22-,23+,25-/m0/s1
InChIKeyFQRGCXYNQQKTLK-ARNLJNQMSA-N
XLogP2.69
TPSA174.96 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.67
LogP ≤ 52.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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-(methylamino)-2-oxoethyl]-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-(methylamino)-2-oxoethyl]-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-(methylamino)-2-oxoethyl]-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (CID 11125147) is (8S,11R,12S)-12-N-hydroxy-8-N-[2-(methylamino)-2-oxoethyl]-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-(methylamino)-2-oxoethyl]-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-(methylamino)-2-oxoethyl]-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is CNC(=O)CNC(=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-(methylamino)-2-oxoethyl]-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The InChIKey is FQRGCXYNQQKTLK-ARNLJNQMSA-N. The full InChI is InChI=1S/C31H38F3N5O7/c1-35-26(40)18-37-29(43)25-10-4-5-15-36-30(44)46-16-6-8-22(28(42)39-45)23(27(41)38-25)17-19-11-13-20(14-12-19)21-7-2-3-9-24(21)31(32,33)34/h2-3,7,9,11-14,22-23,25,45H,4-6,8,10,15-18H2,1H3,(H,35,40)(H,36,44)(H,37,43)(H,38,41)(H,39,42)/t22-,23+,25-/m0/s1.
What are the key properties of (8S,11R,12S)-12-N-hydroxy-8-N-[2-(methylamino)-2-oxoethyl]-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-(methylamino)-2-oxoethyl]-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide has a molecular weight of 649.67 g/mol, XLogP of 2.69, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,12S)-12-N-hydroxy-8-N-[2-(methylamino)-2-oxoethyl]-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is sourced from PubChem (CID 11125147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).