(8S,11R,12S)-11-[[4-(2,6-difluorophenyl)phenyl]methyl]-12-N-hydroxy-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide

C33H41F2N5O8 — CID 11006894

IUPAC(8S,11R,12S)-11-[[4-(2,6-difluorophenyl)phenyl]methyl]-12-N-hydroxy-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESO=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3c(F)cccc3F)cc2)[C@@H](C(=O)NO)CCCO1
InChIInChI=1S/C33H41F2N5O8/c34-25-6-3-7-26(35)29(25)22-11-9-21(10-12-22)19-24-23(31(43)39-46)5-4-16-48-33(45)36-13-2-1-8-27(38-30(24)42)32(44)37-20-28(41)40-14-17-47-18-15-40/h3,6-7,9-12,23-24,27,46H,1-2,4-5,8,13-20H2,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t23-,24+,27-/m0/s1
InChIKeyNMVSNTFENGJBJY-XFAFFCHDSA-N
MW673.71 g/mol
LogP2.06
Rot. Bonds7

About (8S,11R,12S)-11-[[4-(2,6-difluorophenyl)phenyl]methyl]-12-N-hydroxy-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide

(8S,11R,12S)-11-[[4-(2,6-difluorophenyl)phenyl]methyl]-12-N-hydroxy-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (PubChem CID 11006894) has the molecular formula C33H41F2N5O8 and a molecular weight of 673.71 g/mol. Its IUPAC name is (8S,11R,12S)-11-[[4-(2,6-difluorophenyl)phenyl]methyl]-12-N-hydroxy-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide.

Molecular Properties

Compound Name(8S,11R,12S)-11-[[4-(2,6-difluorophenyl)phenyl]methyl]-12-N-hydroxy-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
PubChem CID11006894
Molecular FormulaC33H41F2N5O8
Molecular Weight673.71 g/mol
Exact Mass673.29
IUPAC Name(8S,11R,12S)-11-[[4-(2,6-difluorophenyl)phenyl]methyl]-12-N-hydroxy-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESO=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3c(F)cccc3F)cc2)[C@@H](C(=O)NO)CCCO1
InChIInChI=1S/C33H41F2N5O8/c34-25-6-3-7-26(35)29(25)22-11-9-21(10-12-22)19-24-23(31(43)39-46)5-4-16-48-33(45)36-13-2-1-8-27(38-30(24)42)32(44)37-20-28(41)40-14-17-47-18-15-40/h3,6-7,9-12,23-24,27,46H,1-2,4-5,8,13-20H2,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t23-,24+,27-/m0/s1
InChIKeyNMVSNTFENGJBJY-XFAFFCHDSA-N
XLogP2.06
TPSA175.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.71
LogP ≤ 52.06
H-Bond Donors ≤ 55
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-(2,6-difluorophenyl)phenyl]methyl]-12-N-hydroxy-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-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-(2,6-difluorophenyl)phenyl]methyl]-12-N-hydroxy-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The IUPAC name of (8S,11R,12S)-11-[[4-(2,6-difluorophenyl)phenyl]methyl]-12-N-hydroxy-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (CID 11006894) is (8S,11R,12S)-11-[[4-(2,6-difluorophenyl)phenyl]methyl]-12-N-hydroxy-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide.
What is the SMILES notation for (8S,11R,12S)-11-[[4-(2,6-difluorophenyl)phenyl]methyl]-12-N-hydroxy-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The canonical SMILES for (8S,11R,12S)-11-[[4-(2,6-difluorophenyl)phenyl]methyl]-12-N-hydroxy-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCOCC2)NC(=O)[C@H](Cc2ccc(-c3c(F)cccc3F)cc2)[C@@H](C(=O)NO)CCCO1.
What is the InChIKey of (8S,11R,12S)-11-[[4-(2,6-difluorophenyl)phenyl]methyl]-12-N-hydroxy-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The InChIKey is NMVSNTFENGJBJY-XFAFFCHDSA-N. The full InChI is InChI=1S/C33H41F2N5O8/c34-25-6-3-7-26(35)29(25)22-11-9-21(10-12-22)19-24-23(31(43)39-46)5-4-16-48-33(45)36-13-2-1-8-27(38-30(24)42)32(44)37-20-28(41)40-14-17-47-18-15-40/h3,6-7,9-12,23-24,27,46H,1-2,4-5,8,13-20H2,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t23-,24+,27-/m0/s1.
What are the key properties of (8S,11R,12S)-11-[[4-(2,6-difluorophenyl)phenyl]methyl]-12-N-hydroxy-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
(8S,11R,12S)-11-[[4-(2,6-difluorophenyl)phenyl]methyl]-12-N-hydroxy-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide has a molecular weight of 673.71 g/mol, XLogP of 2.06, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,12S)-11-[[4-(2,6-difluorophenyl)phenyl]methyl]-12-N-hydroxy-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is sourced from PubChem (CID 11006894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).