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

C25H35N3O5 — CID 23753585

IUPAC(5R,6S,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC[C@@H](CO)N1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@]3(C)CCC2(O3)C1C(=O)NC(C)C
InChIInChI=1S/C25H35N3O5/c1-5-17(14-29)28-20(22(31)27-15(2)3)25-12-11-24(4,33-25)18(19(25)23(28)32)21(30)26-13-16-9-7-6-8-10-16/h6-10,15,17-20,29H,5,11-14H2,1-4H3,(H,26,30)(H,27,31)/t17-,18+,19-,20?,24-,25?/m0/s1
InChIKeyYKLVCDFDADAUML-RCHOZWTDSA-N
MW457.57 g/mol
LogP1.36
Rot. Bonds8

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

(5R,6S,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23753585) has the molecular formula C25H35N3O5 and a molecular weight of 457.57 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-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-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23753585
Molecular FormulaC25H35N3O5
Molecular Weight457.57 g/mol
Exact Mass457.26
IUPAC Name(5R,6S,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCC[C@@H](CO)N1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@]3(C)CCC2(O3)C1C(=O)NC(C)C
InChIInChI=1S/C25H35N3O5/c1-5-17(14-29)28-20(22(31)27-15(2)3)25-12-11-24(4,33-25)18(19(25)23(28)32)21(30)26-13-16-9-7-6-8-10-16/h6-10,15,17-20,29H,5,11-14H2,1-4H3,(H,26,30)(H,27,31)/t17-,18+,19-,20?,24-,25?/m0/s1
InChIKeyYKLVCDFDADAUML-RCHOZWTDSA-N
XLogP1.36
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5R,6S,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-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-[(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)-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868660
(5R,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-6-N,7-dimethyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896510
(5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N,7-dimethyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896668
(5R,6S,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23811679
(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,6S,7S)-6-N-benzyl-2-N-tert-butyl-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840012
(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-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896520
(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
(5R,6S,7S)-6-N-benzyl-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753480
(5R,6R,7R)-6-N-benzyl-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980484

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-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-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23753585) is (5R,6S,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-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-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-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-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC[C@@H](CO)N1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@]3(C)CCC2(O3)C1C(=O)NC(C)C.
What is the InChIKey of (5R,6S,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is YKLVCDFDADAUML-RCHOZWTDSA-N. The full InChI is InChI=1S/C25H35N3O5/c1-5-17(14-29)28-20(22(31)27-15(2)3)25-12-11-24(4,33-25)18(19(25)23(28)32)21(30)26-13-16-9-7-6-8-10-16/h6-10,15,17-20,29H,5,11-14H2,1-4H3,(H,26,30)(H,27,31)/t17-,18+,19-,20?,24-,25?/m0/s1.
What are the key properties of (5R,6S,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 457.57 g/mol, XLogP of 1.36, 8 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-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-2-N-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23753585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).