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

C23H40N4O7 — CID 11826993

IUPAC(8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)NC[C@H]2CCCO2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C23H40N4O7/c1-15(2)13-18-17(21(29)27-32)8-6-12-34-23(31)24-10-4-3-9-19(26-20(18)28)22(30)25-14-16-7-5-11-33-16/h15-19,32H,3-14H2,1-2H3,(H,24,31)(H,25,30)(H,26,28)(H,27,29)/t16-,17+,18-,19+/m1/s1
InChIKeyBLOFXBALQSQAJS-HCXYKTFWSA-N
MW484.59 g/mol
LogP1.24
Rot. Bonds6

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

(8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (PubChem CID 11826993) has the molecular formula C23H40N4O7 and a molecular weight of 484.59 g/mol. Its IUPAC name is (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[[(2R)-oxolan-2-yl]methyl]-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-[[(2R)-oxolan-2-yl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
PubChem CID11826993
Molecular FormulaC23H40N4O7
Molecular Weight484.59 g/mol
Exact Mass484.29
IUPAC Name(8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)NC[C@H]2CCCO2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C23H40N4O7/c1-15(2)13-18-17(21(29)27-32)8-6-12-34-23(31)24-10-4-3-9-19(26-20(18)28)22(30)25-14-16-7-5-11-33-16/h15-19,32H,3-14H2,1-2H3,(H,24,31)(H,25,30)(H,26,28)(H,27,29)/t16-,17+,18-,19+/m1/s1
InChIKeyBLOFXBALQSQAJS-HCXYKTFWSA-N
XLogP1.24
TPSA155.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 51.24
H-Bond Donors ≤ 55
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'}

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Related Compounds

(8S,11R,12S)-12-N-hydroxy-8-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-11-(2-methylpropyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
CID 10885391
(12S)-12-N-hydroxy-11-[(2-methylsulfonylphenyl)methyl]-8-N-(2-morpholin-4-yl-2-oxoethyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
CID 177463413
N-(oxolan-2-ylmethyl)piperidine-2-carboxamide
CID 18072457
N-(oxolan-2-ylmethyl)azetidine-2-carboxamide
CID 130964235
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 40531863
1-N-(2-methylpropyl)-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109131415
6-methyl-N-(oxan-2-ylmethyl)piperidine-2-carboxamide
CID 55013596
2-(oxolan-2-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 3119934
(6S,7R,10S)-6-N-hydroxy-10-N-[(2S)-1-(methylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
CID 11763342
4-N-(2-methylpropyl)-1-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109145227
5-oxo-N-(oxolan-2-ylmethyl)morpholine-3-carboxamide
CID 110696695
3-methyl-N-(oxolan-2-ylmethyl)butanamide
CID 3509797

Frequently Asked Questions

What is the IUPAC name of (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[[(2R)-oxolan-2-yl]methyl]-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-[[(2R)-oxolan-2-yl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (CID 11826993) is (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[[(2R)-oxolan-2-yl]methyl]-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-[[(2R)-oxolan-2-yl]methyl]-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-[[(2R)-oxolan-2-yl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is CC(C)C[C@H]1C(=O)N[C@H](C(=O)NC[C@H]2CCCO2)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-[[(2R)-oxolan-2-yl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The InChIKey is BLOFXBALQSQAJS-HCXYKTFWSA-N. The full InChI is InChI=1S/C23H40N4O7/c1-15(2)13-18-17(21(29)27-32)8-6-12-34-23(31)24-10-4-3-9-19(26-20(18)28)22(30)25-14-16-7-5-11-33-16/h15-19,32H,3-14H2,1-2H3,(H,24,31)(H,25,30)(H,26,28)(H,27,29)/t16-,17+,18-,19+/m1/s1.
What are the key properties of (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
(8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-2,10-dioxo-8-N-[[(2R)-oxolan-2-yl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide has a molecular weight of 484.59 g/mol, XLogP of 1.24, 6 rotatable bonds, 5 hydrogen bond donors, and 7 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-[[(2R)-oxolan-2-yl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is sourced from PubChem (CID 11826993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).