(5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C35H50BrN3O5S — CID 23812896

IUPAC(5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(C(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)C(C)CCC)C23CC(Br)[C@@H]1S3)c1ccc(OCC)cc1
InChIInChI=1S/C35H50BrN3O5S/c1-6-14-24(5)37(19-7-2)34(43)31-35-23-27(36)30(45-35)28(29(35)33(42)39(31)21-12-10-11-13-22-40)32(41)38(20-8-3)25-15-17-26(18-16-25)44-9-4/h7-8,15-18,24,27-31,40H,2-3,6,9-14,19-23H2,1,4-5H3/t24?,27?,28-,29-,30-,31?,35?/m0/s1
InChIKeyBLIMSZIGWCMHLC-DQTMTMBVSA-N
MW704.77 g/mol
LogP5.82
Rot. Bonds18

About (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23812896) has the molecular formula C35H50BrN3O5S and a molecular weight of 704.77 g/mol. Its IUPAC name is (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23812896
Molecular FormulaC35H50BrN3O5S
Molecular Weight704.77 g/mol
Exact Mass703.27
IUPAC Name(5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(C(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)C(C)CCC)C23CC(Br)[C@@H]1S3)c1ccc(OCC)cc1
InChIInChI=1S/C35H50BrN3O5S/c1-6-14-24(5)37(19-7-2)34(43)31-35-23-27(36)30(45-35)28(29(35)33(42)39(31)21-12-10-11-13-22-40)32(41)38(20-8-3)25-15-17-26(18-16-25)44-9-4/h7-8,15-18,24,27-31,40H,2-3,6,9-14,19-23H2,1,4-5H3/t24?,27?,28-,29-,30-,31?,35?/m0/s1
InChIKeyBLIMSZIGWCMHLC-DQTMTMBVSA-N
XLogP5.82
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.77
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(4-hydroxybutyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953608
(5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869841
ethyl (5S,6R,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950758
(5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-6-N-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23869923
(5S,6R,7R)-8-bromo-3-(6-hydroxyhexyl)-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841538
ethyl (5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23751909
(5S,6S,7S)-8-bromo-3-(4-hydroxybutyl)-2-N-(4-methoxyphenyl)-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841702
but-3-enyl (5S,6R,7R)-8-bromo-3-(3-hydroxypropyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839500
(5S,6S,7S)-8-bromo-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897923
(5S,6S,7S)-8-bromo-3-(2-hydroxyethyl)-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23839581
ethyl (5S,6R,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810110
(5S,6R,7R)-8-bromo-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23895612

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23812896) is (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)C(C)CCC)C23CC(Br)[C@@H]1S3)c1ccc(OCC)cc1.
What is the InChIKey of (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is BLIMSZIGWCMHLC-DQTMTMBVSA-N. The full InChI is InChI=1S/C35H50BrN3O5S/c1-6-14-24(5)37(19-7-2)34(43)31-35-23-27(36)30(45-35)28(29(35)33(42)39(31)21-12-10-11-13-22-40)32(41)38(20-8-3)25-15-17-26(18-16-25)44-9-4/h7-8,15-18,24,27-31,40H,2-3,6,9-14,19-23H2,1,4-5H3/t24?,27?,28-,29-,30-,31?,35?/m0/s1.
What are the key properties of (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 704.77 g/mol, XLogP of 5.82, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R)-8-bromo-6-N-(4-ethoxyphenyl)-3-(6-hydroxyhexyl)-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23812896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).