(5S,6R,7R)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-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

C29H38BrN3O4S — CID 23841572

IUPAC(5S,6R,7R)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-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
SMILESC=CCN(CCCC)C(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@H]3SC12CC3Br
InChIInChI=1S/C29H38BrN3O4S/c1-4-7-16-31(14-5-2)28(37)25-29-19-21(30)24(38-29)22(23(29)27(36)33(25)17-11-18-34)26(35)32(15-6-3)20-12-9-8-10-13-20/h5-6,8-10,12-13,21-25,34H,2-4,7,11,14-19H2,1H3/t21?,22-,23-,24-,25?,29?/m0/s1
InChIKeyOTIVSZORNIEHHN-MDLUKOLOSA-N
MW604.61 g/mol
LogP3.87
Rot. Bonds13

About (5S,6R,7R)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-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

(5S,6R,7R)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-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 (PubChem CID 23841572) has the molecular formula C29H38BrN3O4S and a molecular weight of 604.61 g/mol. Its IUPAC name is (5S,6R,7R)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-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.

Molecular Properties

Compound Name(5S,6R,7R)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-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
PubChem CID23841572
Molecular FormulaC29H38BrN3O4S
Molecular Weight604.61 g/mol
Exact Mass603.18
IUPAC Name(5S,6R,7R)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-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
SMILESC=CCN(CCCC)C(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@H]3SC12CC3Br
InChIInChI=1S/C29H38BrN3O4S/c1-4-7-16-31(14-5-2)28(37)25-29-19-21(30)24(38-29)22(23(29)27(36)33(25)17-11-18-34)26(35)32(15-6-3)20-12-9-8-10-13-20/h5-6,8-10,12-13,21-25,34H,2-4,7,11,14-19H2,1H3/t21?,22-,23-,24-,25?,29?/m0/s1
InChIKeyOTIVSZORNIEHHN-MDLUKOLOSA-N
XLogP3.87
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.61
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S,6R,7R)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,6S,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-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 23869938
(5S,6R,7R)-8-bromo-2-N-(4-chlorophenyl)-3-(3-hydroxypropyl)-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 23981509
(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,6S,7S)-8-bromo-2-N-butyl-3-(6-hydroxyhexyl)-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 23841695
(5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-2-N-naphthalen-2-yl-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 23981650
(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
(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
(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,6R,7S)-2-N-butyl-3-(4-hydroxybutyl)-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 23952965
(5S,6R,7R)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N-pentyl-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 23953636
(5S,6R,7R)-8-bromo-3-(2-hydroxyethyl)-2-N-(2-morpholin-4-ylethyl)-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 23783780
(5S,6S,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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 23783966

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7R)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-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?
The IUPAC name of (5S,6R,7R)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-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 23841572) is (5S,6R,7R)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-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.
What is the SMILES notation for (5S,6R,7R)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-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?
The canonical SMILES for (5S,6R,7R)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-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 is C=CCN(CCCC)C(=O)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@H]3SC12CC3Br.
What is the InChIKey of (5S,6R,7R)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-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?
The InChIKey is OTIVSZORNIEHHN-MDLUKOLOSA-N. The full InChI is InChI=1S/C29H38BrN3O4S/c1-4-7-16-31(14-5-2)28(37)25-29-19-21(30)24(38-29)22(23(29)27(36)33(25)17-11-18-34)26(35)32(15-6-3)20-12-9-8-10-13-20/h5-6,8-10,12-13,21-25,34H,2-4,7,11,14-19H2,1H3/t21?,22-,23-,24-,25?,29?/m0/s1.
What are the key properties of (5S,6R,7R)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-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?
(5S,6R,7R)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-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 has a molecular weight of 604.61 g/mol, XLogP of 3.87, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7R)-8-bromo-2-N-butyl-3-(3-hydroxypropyl)-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 is sourced from PubChem (CID 23841572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).