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

C30H36F3N5O7 — CID 10439082

IUPAC(8S,11R,12S)-8-N-(2-amino-2-oxoethyl)-12-N-hydroxy-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESNC(=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/C30H36F3N5O7/c31-30(32,33)23-8-2-1-6-20(23)19-12-10-18(11-13-19)16-22-21(27(41)38-44)7-5-15-45-29(43)35-14-4-3-9-24(37-26(22)40)28(42)36-17-25(34)39/h1-2,6,8,10-13,21-22,24,44H,3-5,7,9,14-17H2,(H2,34,39)(H,35,43)(H,36,42)(H,37,40)(H,38,41)/t21-,22+,24-/m0/s1
InChIKeySOPDPCOBVSOXIM-ZDXQCDESSA-N
MW635.64 g/mol
LogP2.43
Rot. Bonds7

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

(8S,11R,12S)-8-N-(2-amino-2-oxoethyl)-12-N-hydroxy-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (PubChem CID 10439082) has the molecular formula C30H36F3N5O7 and a molecular weight of 635.64 g/mol. Its IUPAC name is (8S,11R,12S)-8-N-(2-amino-2-oxoethyl)-12-N-hydroxy-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)-8-N-(2-amino-2-oxoethyl)-12-N-hydroxy-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
PubChem CID10439082
Molecular FormulaC30H36F3N5O7
Molecular Weight635.64 g/mol
Exact Mass635.26
IUPAC Name(8S,11R,12S)-8-N-(2-amino-2-oxoethyl)-12-N-hydroxy-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESNC(=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/C30H36F3N5O7/c31-30(32,33)23-8-2-1-6-20(23)19-12-10-18(11-13-19)16-22-21(27(41)38-44)7-5-15-45-29(43)35-14-4-3-9-24(37-26(22)40)28(42)36-17-25(34)39/h1-2,6,8,10-13,21-22,24,44H,3-5,7,9,14-17H2,(H2,34,39)(H,35,43)(H,36,42)(H,37,40)(H,38,41)/t21-,22+,24-/m0/s1
InChIKeySOPDPCOBVSOXIM-ZDXQCDESSA-N
XLogP2.43
TPSA188.95 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.64
LogP ≤ 52.43
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)-8-N-(2-amino-2-oxoethyl)-12-N-hydroxy-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S,11R,12S)-8-N-(2-amino-2-oxoethyl)-12-N-hydroxy-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)-8-N-(2-amino-2-oxoethyl)-12-N-hydroxy-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (CID 10439082) is (8S,11R,12S)-8-N-(2-amino-2-oxoethyl)-12-N-hydroxy-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)-8-N-(2-amino-2-oxoethyl)-12-N-hydroxy-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)-8-N-(2-amino-2-oxoethyl)-12-N-hydroxy-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is NC(=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)-8-N-(2-amino-2-oxoethyl)-12-N-hydroxy-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The InChIKey is SOPDPCOBVSOXIM-ZDXQCDESSA-N. The full InChI is InChI=1S/C30H36F3N5O7/c31-30(32,33)23-8-2-1-6-20(23)19-12-10-18(11-13-19)16-22-21(27(41)38-44)7-5-15-45-29(43)35-14-4-3-9-24(37-26(22)40)28(42)36-17-25(34)39/h1-2,6,8,10-13,21-22,24,44H,3-5,7,9,14-17H2,(H2,34,39)(H,35,43)(H,36,42)(H,37,40)(H,38,41)/t21-,22+,24-/m0/s1.
What are the key properties of (8S,11R,12S)-8-N-(2-amino-2-oxoethyl)-12-N-hydroxy-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
(8S,11R,12S)-8-N-(2-amino-2-oxoethyl)-12-N-hydroxy-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide has a molecular weight of 635.64 g/mol, XLogP of 2.43, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,12S)-8-N-(2-amino-2-oxoethyl)-12-N-hydroxy-2,10-dioxo-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is sourced from PubChem (CID 10439082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).