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

C26H40N6O7 — CID 10995208

IUPAC(8S,11R,12S)-12-N-hydroxy-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)Nc2ccccn2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C26H40N6O7/c1-17(2)15-19-18(24(35)31-38)9-8-14-39-26(37)32(3)13-7-5-10-20(29-23(19)34)25(36)28-16-22(33)30-21-11-4-6-12-27-21/h4,6,11-12,17-20,38H,5,7-10,13-16H2,1-3H3,(H,28,36)(H,29,34)(H,31,35)(H,27,30,33)/t18-,19+,20-/m0/s1
InChIKeyHNLAFIYYYXHJFP-ZCNNSNEGSA-N
MW548.64 g/mol
LogP1.44
Rot. Bonds7

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

(8S,11R,12S)-12-N-hydroxy-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (PubChem CID 10995208) has the molecular formula C26H40N6O7 and a molecular weight of 548.64 g/mol. Its IUPAC name is (8S,11R,12S)-12-N-hydroxy-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide.

Molecular Properties

Compound Name(8S,11R,12S)-12-N-hydroxy-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
PubChem CID10995208
Molecular FormulaC26H40N6O7
Molecular Weight548.64 g/mol
Exact Mass548.30
IUPAC Name(8S,11R,12S)-12-N-hydroxy-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)Nc2ccccn2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C26H40N6O7/c1-17(2)15-19-18(24(35)31-38)9-8-14-39-26(37)32(3)13-7-5-10-20(29-23(19)34)25(36)28-16-22(33)30-21-11-4-6-12-27-21/h4,6,11-12,17-20,38H,5,7-10,13-16H2,1-3H3,(H,28,36)(H,29,34)(H,31,35)(H,27,30,33)/t18-,19+,20-/m0/s1
InChIKeyHNLAFIYYYXHJFP-ZCNNSNEGSA-N
XLogP1.44
TPSA179.06 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 51.44
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-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(pyridin-2-ylamino)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-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The IUPAC name of (8S,11R,12S)-12-N-hydroxy-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (CID 10995208) is (8S,11R,12S)-12-N-hydroxy-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide.
What is the SMILES notation for (8S,11R,12S)-12-N-hydroxy-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The canonical SMILES for (8S,11R,12S)-12-N-hydroxy-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)Nc2ccccn2)CCCCN(C)C(=O)OCCC[C@@H]1C(=O)NO.
What is the InChIKey of (8S,11R,12S)-12-N-hydroxy-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The InChIKey is HNLAFIYYYXHJFP-ZCNNSNEGSA-N. The full InChI is InChI=1S/C26H40N6O7/c1-17(2)15-19-18(24(35)31-38)9-8-14-39-26(37)32(3)13-7-5-10-20(29-23(19)34)25(36)28-16-22(33)30-21-11-4-6-12-27-21/h4,6,11-12,17-20,38H,5,7-10,13-16H2,1-3H3,(H,28,36)(H,29,34)(H,31,35)(H,27,30,33)/t18-,19+,20-/m0/s1.
What are the key properties of (8S,11R,12S)-12-N-hydroxy-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
(8S,11R,12S)-12-N-hydroxy-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide has a molecular weight of 548.64 g/mol, XLogP of 1.44, 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-3-methyl-11-(2-methylpropyl)-2,10-dioxo-8-N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is sourced from PubChem (CID 10995208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).