(3R,12S)-3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione

C28H40N2O6 — CID 24853812

IUPAC(3R,12S)-3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione
SMILESCC(=O)CCCCC(C)C1CC(O)C(C)C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O1
InChIInChI=1S/C28H40N2O6/c1-18(10-7-8-11-19(2)31)25-17-24(32)20(3)26(33)29-22(16-21-12-5-4-6-13-21)27(34)30-15-9-14-23(30)28(35)36-25/h4-6,12-13,18,20,22-25,32H,7-11,14-17H2,1-3H3,(H,29,33)/t18?,20?,22-,23+,24?,25?/m1/s1
InChIKeyAOQQOEQINNPMNK-HJZYFBBOSA-N
MW500.64 g/mol
LogP2.80
Rot. Bonds8

About (3R,12S)-3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione

(3R,12S)-3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione (PubChem CID 24853812) has the molecular formula C28H40N2O6 and a molecular weight of 500.64 g/mol. Its IUPAC name is (3R,12S)-3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione.

Molecular Properties

Compound Name(3R,12S)-3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione
PubChem CID24853812
Molecular FormulaC28H40N2O6
Molecular Weight500.64 g/mol
Exact Mass500.29
IUPAC Name(3R,12S)-3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione
SMILESCC(=O)CCCCC(C)C1CC(O)C(C)C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O1
InChIInChI=1S/C28H40N2O6/c1-18(10-7-8-11-19(2)31)25-17-24(32)20(3)26(33)29-22(16-21-12-5-4-6-13-21)27(34)30-15-9-14-23(30)28(35)36-25/h4-6,12-13,18,20,22-25,32H,7-11,14-17H2,1-3H3,(H,29,33)/t18?,20?,22-,23+,24?,25?/m1/s1
InChIKeyAOQQOEQINNPMNK-HJZYFBBOSA-N
XLogP2.80
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,12S)-3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,12S)-3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione?
The IUPAC name of (3R,12S)-3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione (CID 24853812) is (3R,12S)-3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione.
What is the SMILES notation for (3R,12S)-3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione?
The canonical SMILES for (3R,12S)-3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione is CC(=O)CCCCC(C)C1CC(O)C(C)C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O1.
What is the InChIKey of (3R,12S)-3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione?
The InChIKey is AOQQOEQINNPMNK-HJZYFBBOSA-N. The full InChI is InChI=1S/C28H40N2O6/c1-18(10-7-8-11-19(2)31)25-17-24(32)20(3)26(33)29-22(16-21-12-5-4-6-13-21)27(34)30-15-9-14-23(30)28(35)36-25/h4-6,12-13,18,20,22-25,32H,7-11,14-17H2,1-3H3,(H,29,33)/t18?,20?,22-,23+,24?,25?/m1/s1.
What are the key properties of (3R,12S)-3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione?
(3R,12S)-3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione has a molecular weight of 500.64 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,12S)-3-benzyl-7-hydroxy-6-methyl-9-(7-oxooctan-2-yl)-10-oxa-1,4-diazabicyclo[10.3.0]pentadecane-2,5,11-trione is sourced from PubChem (CID 24853812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).