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

C30H46N6O7 — CID 11082573

IUPAC(8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(4-phenylpiperazin-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(c3ccccc3)CC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C30H46N6O7/c1-21(2)19-24-23(28(39)34-42)11-8-18-43-30(41)31-13-7-6-12-25(33-27(24)38)29(40)32-20-26(37)36-16-14-35(15-17-36)22-9-4-3-5-10-22/h3-5,9-10,21,23-25,42H,6-8,11-20H2,1-2H3,(H,31,41)(H,32,40)(H,33,38)(H,34,39)/t23-,24+,25-/m0/s1
InChIKeyPFHMEIAEFNAYHH-GVAUOCQISA-N
MW602.73 g/mol
LogP1.41
Rot. Bonds7

About (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(4-phenylpiperazin-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-phenylpiperazin-1-yl)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (PubChem CID 11082573) has the molecular formula C30H46N6O7 and a molecular weight of 602.73 g/mol. Its IUPAC name is (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(4-phenylpiperazin-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-phenylpiperazin-1-yl)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
PubChem CID11082573
Molecular FormulaC30H46N6O7
Molecular Weight602.73 g/mol
Exact Mass602.34
IUPAC Name(8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(4-phenylpiperazin-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(c3ccccc3)CC2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C30H46N6O7/c1-21(2)19-24-23(28(39)34-42)11-8-18-43-30(41)31-13-7-6-12-25(33-27(24)38)29(40)32-20-26(37)36-16-14-35(15-17-36)22-9-4-3-5-10-22/h3-5,9-10,21,23-25,42H,6-8,11-20H2,1-2H3,(H,31,41)(H,32,40)(H,33,38)(H,34,39)/t23-,24+,25-/m0/s1
InChIKeyPFHMEIAEFNAYHH-GVAUOCQISA-N
XLogP1.41
TPSA169.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.73
LogP ≤ 51.41
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)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(4-phenylpiperazin-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-phenylpiperazin-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-phenylpiperazin-1-yl)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (CID 11082573) is (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(4-phenylpiperazin-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-phenylpiperazin-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-phenylpiperazin-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(c3ccccc3)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-phenylpiperazin-1-yl)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The InChIKey is PFHMEIAEFNAYHH-GVAUOCQISA-N. The full InChI is InChI=1S/C30H46N6O7/c1-21(2)19-24-23(28(39)34-42)11-8-18-43-30(41)31-13-7-6-12-25(33-27(24)38)29(40)32-20-26(37)36-16-14-35(15-17-36)22-9-4-3-5-10-22/h3-5,9-10,21,23-25,42H,6-8,11-20H2,1-2H3,(H,31,41)(H,32,40)(H,33,38)(H,34,39)/t23-,24+,25-/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-phenylpiperazin-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-phenylpiperazin-1-yl)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide has a molecular weight of 602.73 g/mol, XLogP of 1.41, 7 rotatable bonds, 5 hydrogen bond donors, and 8 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-phenylpiperazin-1-yl)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is sourced from PubChem (CID 11082573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).