(5R,6S,7R)-8-bromo-2-N-tert-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C20H32BrN3O5 — CID 23870404

IUPAC(5R,6S,7R)-8-bromo-2-N-tert-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)NC(C)(C)C)C23CC(Br)[C@@H]1O3
InChIInChI=1S/C20H32BrN3O5/c1-19(2,3)23-17(27)15-20-10-11(21)14(29-20)12(16(26)22-4)13(20)18(28)24(15)8-6-5-7-9-25/h11-15,25H,5-10H2,1-4H3,(H,22,26)(H,23,27)/t11?,12-,13-,14-,15?,20?/m0/s1
InChIKeySMXAHJPLLWWZKP-QQMLPKMBSA-N
MW474.40 g/mol
LogP0.56
Rot. Bonds7

About (5R,6S,7R)-8-bromo-2-N-tert-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7R)-8-bromo-2-N-tert-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23870404) has the molecular formula C20H32BrN3O5 and a molecular weight of 474.40 g/mol. Its IUPAC name is (5R,6S,7R)-8-bromo-2-N-tert-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7R)-8-bromo-2-N-tert-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23870404
Molecular FormulaC20H32BrN3O5
Molecular Weight474.40 g/mol
Exact Mass473.15
IUPAC Name(5R,6S,7R)-8-bromo-2-N-tert-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCNC(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)NC(C)(C)C)C23CC(Br)[C@@H]1O3
InChIInChI=1S/C20H32BrN3O5/c1-19(2,3)23-17(27)15-20-10-11(21)14(29-20)12(16(26)22-4)13(20)18(28)24(15)8-6-5-7-9-25/h11-15,25H,5-10H2,1-4H3,(H,22,26)(H,23,27)/t11?,12-,13-,14-,15?,20?/m0/s1
InChIKeySMXAHJPLLWWZKP-QQMLPKMBSA-N
XLogP0.56
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.40
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R,6R,7S)-8-bromo-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23954008
(5R,6S,7R)-8-bromo-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23982176
(5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23813315
(5R,6S,7R)-8-bromo-2-N-(2-chloro-6-methylphenyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784496
(5R,6R,7R)-2-N-tert-butyl-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 25080592
(5R,6R,7R)-2-N-tert-butyl-3-(6-hydroxyhexyl)-6-N,7,8-trimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23954413
ethyl (5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978608
ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23814491
(5R,6R,7S)-2-N,6-N-dibenzyl-8-bromo-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23784266
ethyl (5R,6S,7R)-2-(benzylcarbamoyl)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23922868
ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[(2,6-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23843138
(5R,6R,7S)-6-N-benzyl-8-bromo-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926191

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R)-8-bromo-2-N-tert-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7R)-8-bromo-2-N-tert-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23870404) is (5R,6S,7R)-8-bromo-2-N-tert-butyl-3-(5-hydroxypentyl)-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,6S,7R)-8-bromo-2-N-tert-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7R)-8-bromo-2-N-tert-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CNC(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)NC(C)(C)C)C23CC(Br)[C@@H]1O3.
What is the InChIKey of (5R,6S,7R)-8-bromo-2-N-tert-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is SMXAHJPLLWWZKP-QQMLPKMBSA-N. The full InChI is InChI=1S/C20H32BrN3O5/c1-19(2,3)23-17(27)15-20-10-11(21)14(29-20)12(16(26)22-4)13(20)18(28)24(15)8-6-5-7-9-25/h11-15,25H,5-10H2,1-4H3,(H,22,26)(H,23,27)/t11?,12-,13-,14-,15?,20?/m0/s1.
What are the key properties of (5R,6S,7R)-8-bromo-2-N-tert-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7R)-8-bromo-2-N-tert-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 474.40 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7R)-8-bromo-2-N-tert-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23870404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).