(5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C28H41N3O5 — CID 23980126

IUPAC(5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCC(C)NC(=O)C1N([C@@H](CO)CC(C)C)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CCC12O3
InChIInChI=1S/C28H41N3O5/c1-5-9-18(4)30-26(34)24-28-13-12-21(36-28)22(25(33)29-15-19-10-7-6-8-11-19)23(28)27(35)31(24)20(16-32)14-17(2)3/h6-8,10-11,17-18,20-24,32H,5,9,12-16H2,1-4H3,(H,29,33)(H,30,34)/t18?,20-,21+,22-,23+,24?,28?/m1/s1
InChIKeyIODZFPJKVNPFIU-NZCRSRABSA-N
MW499.65 g/mol
LogP2.39
Rot. Bonds11

About (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23980126) has the molecular formula C28H41N3O5 and a molecular weight of 499.65 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23980126
Molecular FormulaC28H41N3O5
Molecular Weight499.65 g/mol
Exact Mass499.30
IUPAC Name(5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCC(C)NC(=O)C1N([C@@H](CO)CC(C)C)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CCC12O3
InChIInChI=1S/C28H41N3O5/c1-5-9-18(4)30-26(34)24-28-13-12-21(36-28)22(25(33)29-15-19-10-7-6-8-11-19)23(28)27(35)31(24)20(16-32)14-17(2)3/h6-8,10-11,17-18,20-24,32H,5,9,12-16H2,1-4H3,(H,29,33)(H,30,34)/t18?,20-,21+,22-,23+,24?,28?/m1/s1
InChIKeyIODZFPJKVNPFIU-NZCRSRABSA-N
XLogP2.39
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

(5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753336
(5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811443
(5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980133
(5R,6R,7R)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868831
ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25076671
(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25092616
(5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952707
(5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25090171
(5R,6R,7R)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23952552
(5R,6R,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840548
(5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868423
(5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-6-N-phenyl-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753586

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23980126) is (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCC(C)NC(=O)C1N([C@@H](CO)CC(C)C)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@@H]3CCC12O3.
What is the InChIKey of (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is IODZFPJKVNPFIU-NZCRSRABSA-N. The full InChI is InChI=1S/C28H41N3O5/c1-5-9-18(4)30-26(34)24-28-13-12-21(36-28)22(25(33)29-15-19-10-7-6-8-11-19)23(28)27(35)31(24)20(16-32)14-17(2)3/h6-8,10-11,17-18,20-24,32H,5,9,12-16H2,1-4H3,(H,29,33)(H,30,34)/t18?,20-,21+,22-,23+,24?,28?/m1/s1.
What are the key properties of (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 499.65 g/mol, XLogP of 2.39, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-6-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23980126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).