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

C26H37N3O5 — CID 23840508

IUPAC(5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC[C@]12CCC3(O1)C(C(=O)NCc1ccccc1)N(C(CO)CC(C)C)C(=O)[C@@H]3[C@H]2C(=O)NC
InChIInChI=1S/C26H37N3O5/c1-5-25-11-12-26(34-25)20(19(25)22(31)27-4)24(33)29(18(15-30)13-16(2)3)21(26)23(32)28-14-17-9-7-6-8-10-17/h6-10,16,18-21,30H,5,11-15H2,1-4H3,(H,27,31)(H,28,32)/t18?,19-,20-,21?,25+,26?/m0/s1
InChIKeyVNRLFSLFBWKBFY-UUMJGMAMSA-N
MW471.60 g/mol
LogP1.61
Rot. Bonds9

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

(5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23840508) has the molecular formula C26H37N3O5 and a molecular weight of 471.60 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23840508
Molecular FormulaC26H37N3O5
Molecular Weight471.60 g/mol
Exact Mass471.27
IUPAC Name(5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC[C@]12CCC3(O1)C(C(=O)NCc1ccccc1)N(C(CO)CC(C)C)C(=O)[C@@H]3[C@H]2C(=O)NC
InChIInChI=1S/C26H37N3O5/c1-5-25-11-12-26(34-25)20(19(25)22(31)27-4)24(33)29(18(15-30)13-16(2)3)21(26)23(32)28-14-17-9-7-6-8-10-17/h6-10,16,18-21,30H,5,11-15H2,1-4H3,(H,27,31)(H,28,32)/t18?,19-,20-,21?,25+,26?/m0/s1
InChIKeyVNRLFSLFBWKBFY-UUMJGMAMSA-N
XLogP1.61
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

(5R,6R,7R)-2-N,6-N-dibenzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924673
(5R,6S,7S)-6-N-benzyl-2-N-(2-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924267
(5R,6R,7R)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753717
(5R,6R,7R)-6-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896646
(5R,6S,7S)-2-N-benzyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981984
(5R,6S,7S)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980406
(5R,6S,7S)-2-N-benzyl-7-ethyl-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753485
ethyl (5R,6S,7S)-2-(benzylcarbamoyl)-7-ethyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950360
(5R,6S,7S)-6-N-benzyl-2-N-butyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753332
(5R,6R,7R)-2-N-benzyl-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896780
(5R,6S,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782461
(5R,6R,7R)-2-N-(4-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868787

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23840508) is (5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC[C@]12CCC3(O1)C(C(=O)NCc1ccccc1)N(C(CO)CC(C)C)C(=O)[C@@H]3[C@H]2C(=O)NC.
What is the InChIKey of (5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is VNRLFSLFBWKBFY-UUMJGMAMSA-N. The full InChI is InChI=1S/C26H37N3O5/c1-5-25-11-12-26(34-25)20(19(25)22(31)27-4)24(33)29(18(15-30)13-16(2)3)21(26)23(32)28-14-17-9-7-6-8-10-17/h6-10,16,18-21,30H,5,11-15H2,1-4H3,(H,27,31)(H,28,32)/t18?,19-,20-,21?,25+,26?/m0/s1.
What are the key properties of (5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 471.60 g/mol, XLogP of 1.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23840508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).