(8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide

C29H45N7O7 — CID 11072099

IUPAC(8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCN(c3ccccn3)CC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C29H45N7O7/c1-20(2)18-22-21(27(39)34-42)8-7-17-43-29(41)31-12-5-3-9-23(33-26(22)38)28(40)32-19-25(37)36-15-13-35(14-16-36)24-10-4-6-11-30-24/h4,6,10-11,20-23,42H,3,5,7-9,12-19H2,1-2H3,(H,31,41)(H,32,40)(H,33,38)(H,34,39)/t21-,22+,23-/m0/s1
InChIKeyXXFBTFIKJHSTBV-ZRBLBEILSA-N
MW603.72 g/mol
LogP0.81
Rot. Bonds7

About (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide

(8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (PubChem CID 11072099) has the molecular formula C29H45N7O7 and a molecular weight of 603.72 g/mol. Its IUPAC name is (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide.

Molecular Properties

Compound Name(8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
PubChem CID11072099
Molecular FormulaC29H45N7O7
Molecular Weight603.72 g/mol
Exact Mass603.34
IUPAC Name(8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCN(c3ccccn3)CC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C29H45N7O7/c1-20(2)18-22-21(27(39)34-42)8-7-17-43-29(41)31-12-5-3-9-23(33-26(22)38)28(40)32-19-25(37)36-15-13-35(14-16-36)24-10-4-6-11-30-24/h4,6,10-11,20-23,42H,3,5,7-9,12-19H2,1-2H3,(H,31,41)(H,32,40)(H,33,38)(H,34,39)/t21-,22+,23-/m0/s1
InChIKeyXXFBTFIKJHSTBV-ZRBLBEILSA-N
XLogP0.81
TPSA182.30 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.72
LogP ≤ 50.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-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-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The IUPAC name of (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (CID 11072099) is (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide.
What is the SMILES notation for (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The canonical SMILES for (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCN(c3ccccn3)CC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO.
What is the InChIKey of (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The InChIKey is XXFBTFIKJHSTBV-ZRBLBEILSA-N. The full InChI is InChI=1S/C29H45N7O7/c1-20(2)18-22-21(27(39)34-42)8-7-17-43-29(41)31-12-5-3-9-23(33-26(22)38)28(40)32-19-25(37)36-15-13-35(14-16-36)24-10-4-6-11-30-24/h4,6,10-11,20-23,42H,3,5,7-9,12-19H2,1-2H3,(H,31,41)(H,32,40)(H,33,38)(H,34,39)/t21-,22+,23-/m0/s1.
What are the key properties of (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
(8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide has a molecular weight of 603.72 g/mol, XLogP of 0.81, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is sourced from PubChem (CID 11072099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).