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

C35H42BrN3O5S — CID 23925706

IUPAC(5S,6R,7R)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(Cc1ccccc1)C(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC(Br)[C@@H]1S3
InChIInChI=1S/C35H42BrN3O5S/c1-4-18-37(23-24-12-8-6-9-13-24)32(41)28-29-33(42)39(20-10-7-11-21-40)31(35(29)22-27(36)30(28)45-35)34(43)38(19-5-2)25-14-16-26(44-3)17-15-25/h4-6,8-9,12-17,27-31,40H,1-2,7,10-11,18-23H2,3H3/t27?,28-,29-,30-,31?,35?/m0/s1
InChIKeyJONGDBUINNDAQB-WATMLTBGSA-N
MW696.71 g/mol
LogP5.06
Rot. Bonds15

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

(5S,6R,7R)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925706) has the molecular formula C35H42BrN3O5S and a molecular weight of 696.71 g/mol. Its IUPAC name is (5S,6R,7R)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-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)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23925706
Molecular FormulaC35H42BrN3O5S
Molecular Weight696.71 g/mol
Exact Mass695.20
IUPAC Name(5S,6R,7R)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESC=CCN(Cc1ccccc1)C(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC(Br)[C@@H]1S3
InChIInChI=1S/C35H42BrN3O5S/c1-4-18-37(23-24-12-8-6-9-13-24)32(41)28-29-33(42)39(20-10-7-11-21-40)31(35(29)22-27(36)30(28)45-35)34(43)38(19-5-2)25-14-16-26(44-3)17-15-25/h4-6,8-9,12-17,27-31,40H,1-2,7,10-11,18-23H2,3H3/t27?,28-,29-,30-,31?,35?/m0/s1
InChIKeyJONGDBUINNDAQB-WATMLTBGSA-N
XLogP5.06
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.71
LogP ≤ 55.06
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-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
(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
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)-2-N-benzyl-8-bromo-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783960
(5S,6R,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-(3-hydroxypropyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23981513
(5S,6R,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925677
(5S,6R,7R)-6-N-benzyl-8-bromo-3-(4-hydroxybutyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23925739
(5S,6R,7R)-2-N-benzyl-8-bromo-3-(3-hydroxypropyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812925
but-3-enyl (5S,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923700
prop-2-enyl (5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781960
(5S,6S,7S)-8-bromo-3-(6-hydroxyhexyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23895775
hex-5-enyl (5S,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867744

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-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)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925706) is (5S,6R,7R)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-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)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-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)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cc1ccccc1)C(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)c3ccc(OC)cc3)C23CC(Br)[C@@H]1S3.
What is the InChIKey of (5S,6R,7R)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is JONGDBUINNDAQB-WATMLTBGSA-N. The full InChI is InChI=1S/C35H42BrN3O5S/c1-4-18-37(23-24-12-8-6-9-13-24)32(41)28-29-33(42)39(20-10-7-11-21-40)31(35(29)22-27(36)30(28)45-35)34(43)38(19-5-2)25-14-16-26(44-3)17-15-25/h4-6,8-9,12-17,27-31,40H,1-2,7,10-11,18-23H2,3H3/t27?,28-,29-,30-,31?,35?/m0/s1.
What are the key properties of (5S,6R,7R)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5S,6R,7R)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-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 696.71 g/mol, XLogP of 5.06, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R)-6-N-benzyl-8-bromo-3-(5-hydroxypentyl)-2-N-(4-methoxyphenyl)-4-oxo-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 23925706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).