(8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-8-N-(4-morpholin-4-ylphenyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide

C28H43N5O7 — CID 10886241

IUPAC(8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-8-N-(4-morpholin-4-ylphenyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2ccc(N3CCOCC3)cc2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C28H43N5O7/c1-19(2)18-23-22(26(35)32-38)6-5-15-40-28(37)29-12-4-3-7-24(31-25(23)34)27(36)30-20-8-10-21(11-9-20)33-13-16-39-17-14-33/h8-11,19,22-24,38H,3-7,12-18H2,1-2H3,(H,29,37)(H,30,36)(H,31,34)(H,32,35)/t22-,23+,24-/m0/s1
InChIKeyHHEMQCXGNMOOCD-VXNXHJTFSA-N
MW561.68 g/mol
LogP2.42
Rot. Bonds6

About (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-8-N-(4-morpholin-4-ylphenyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide

(8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-8-N-(4-morpholin-4-ylphenyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (PubChem CID 10886241) has the molecular formula C28H43N5O7 and a molecular weight of 561.68 g/mol. Its IUPAC name is (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-8-N-(4-morpholin-4-ylphenyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide.

Molecular Properties

Compound Name(8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-8-N-(4-morpholin-4-ylphenyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
PubChem CID10886241
Molecular FormulaC28H43N5O7
Molecular Weight561.68 g/mol
Exact Mass561.32
IUPAC Name(8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-8-N-(4-morpholin-4-ylphenyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESCC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2ccc(N3CCOCC3)cc2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO
InChIInChI=1S/C28H43N5O7/c1-19(2)18-23-22(26(35)32-38)6-5-15-40-28(37)29-12-4-3-7-24(31-25(23)34)27(36)30-20-8-10-21(11-9-20)33-13-16-39-17-14-33/h8-11,19,22-24,38H,3-7,12-18H2,1-2H3,(H,29,37)(H,30,36)(H,31,34)(H,32,35)/t22-,23+,24-/m0/s1
InChIKeyHHEMQCXGNMOOCD-VXNXHJTFSA-N
XLogP2.42
TPSA158.33 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 52.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-8-N-(4-morpholin-4-ylphenyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The IUPAC name of (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-8-N-(4-morpholin-4-ylphenyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (CID 10886241) is (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-8-N-(4-morpholin-4-ylphenyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide.
What is the SMILES notation for (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-8-N-(4-morpholin-4-ylphenyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The canonical SMILES for (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-8-N-(4-morpholin-4-ylphenyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2ccc(N3CCOCC3)cc2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO.
What is the InChIKey of (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-8-N-(4-morpholin-4-ylphenyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The InChIKey is HHEMQCXGNMOOCD-VXNXHJTFSA-N. The full InChI is InChI=1S/C28H43N5O7/c1-19(2)18-23-22(26(35)32-38)6-5-15-40-28(37)29-12-4-3-7-24(31-25(23)34)27(36)30-20-8-10-21(11-9-20)33-13-16-39-17-14-33/h8-11,19,22-24,38H,3-7,12-18H2,1-2H3,(H,29,37)(H,30,36)(H,31,34)(H,32,35)/t22-,23+,24-/m0/s1.
What are the key properties of (8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-8-N-(4-morpholin-4-ylphenyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
(8S,11R,12S)-12-N-hydroxy-11-(2-methylpropyl)-8-N-(4-morpholin-4-ylphenyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide has a molecular weight of 561.68 g/mol, XLogP of 2.42, 6 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)-8-N-(4-morpholin-4-ylphenyl)-2,10-dioxo-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is sourced from PubChem (CID 10886241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).