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

C26H40BrN3O5 — CID 23841951

IUPAC(5R,6R,7S)-8-bromo-2-N-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(C)C(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)CCCC)N(CCCCCO)C(=O)[C@H]13
InChIInChI=1S/C26H40BrN3O5/c1-5-8-14-29(13-7-3)25(34)22-26-17-18(27)21(35-26)19(23(32)28(4)12-6-2)20(26)24(33)30(22)15-10-9-11-16-31/h6-7,18-22,31H,2-3,5,8-17H2,1,4H3/t18?,19-,20+,21-,22?,26?/m1/s1
InChIKeyHMJXHHDXZRLXAC-XRLZSAPBSA-N
MW554.53 g/mol
LogP2.36
Rot. Bonds14

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

(5R,6R,7S)-8-bromo-2-N-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23841951) has the molecular formula C26H40BrN3O5 and a molecular weight of 554.53 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-2-N-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6R,7S)-8-bromo-2-N-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23841951
Molecular FormulaC26H40BrN3O5
Molecular Weight554.53 g/mol
Exact Mass553.22
IUPAC Name(5R,6R,7S)-8-bromo-2-N-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(C)C(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)CCCC)N(CCCCCO)C(=O)[C@H]13
InChIInChI=1S/C26H40BrN3O5/c1-5-8-14-29(13-7-3)25(34)22-26-17-18(27)21(35-26)19(23(32)28(4)12-6-2)20(26)24(33)30(22)15-10-9-11-16-31/h6-7,18-22,31H,2-3,5,8-17H2,1,4H3/t18?,19-,20+,21-,22?,26?/m1/s1
InChIKeyHMJXHHDXZRLXAC-XRLZSAPBSA-N
XLogP2.36
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.53
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23899235
(1S,2S,5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23983525
(5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23895990
(5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-6-N-methyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23898133
(5R,6S,7R)-8-bromo-2-N-tert-butyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23870419
pent-4-enyl (5R,6R,7S)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23811131
(5R,6S,7R)-6-N-benzyl-8-bromo-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23926494
(5R,6S,7R)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23870340
but-3-enyl (5R,6R,7S)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23753079
(5R,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23755285
ethyl (1R,2R,5S,6S,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23785442
(5R,6R,7S)-8-bromo-2-N-(2-chlorophenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23813323

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S)-8-bromo-2-N-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6R,7S)-8-bromo-2-N-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23841951) is (5R,6R,7S)-8-bromo-2-N-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6R,7S)-8-bromo-2-N-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6R,7S)-8-bromo-2-N-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C)C(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)CCCC)N(CCCCCO)C(=O)[C@H]13.
What is the InChIKey of (5R,6R,7S)-8-bromo-2-N-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is HMJXHHDXZRLXAC-XRLZSAPBSA-N. The full InChI is InChI=1S/C26H40BrN3O5/c1-5-8-14-29(13-7-3)25(34)22-26-17-18(27)21(35-26)19(23(32)28(4)12-6-2)20(26)24(33)30(22)15-10-9-11-16-31/h6-7,18-22,31H,2-3,5,8-17H2,1,4H3/t18?,19-,20+,21-,22?,26?/m1/s1.
What are the key properties of (5R,6R,7S)-8-bromo-2-N-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6R,7S)-8-bromo-2-N-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 554.53 g/mol, XLogP of 2.36, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S)-8-bromo-2-N-butyl-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23841951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).