(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

C35H42BrN3O4S — CID 23783966

IUPAC(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
SMILESC=CCN(C(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)c2cc(C)ccc2C)N(CCCCCO)C(=O)[C@H]13)c1ccccc1
InChIInChI=1S/C35H42BrN3O4S/c1-5-17-37(25-13-9-7-10-14-25)32(41)28-29-33(42)39(19-11-8-12-20-40)31(35(29)22-26(36)30(28)44-35)34(43)38(18-6-2)27-21-23(3)15-16-24(27)4/h5-7,9-10,13-16,21,26,28-31,40H,1-2,8,11-12,17-20,22H2,3-4H3/t26?,28-,29+,30-,31?,35?/m1/s1
InChIKeyFJUBZDFLBAWREQ-MVMNDOGJSA-N
MW680.71 g/mol
LogP5.67
Rot. Bonds13

About (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

(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 (PubChem CID 23783966) has the molecular formula C35H42BrN3O4S and a molecular weight of 680.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23783966
Molecular FormulaC35H42BrN3O4S
Molecular Weight680.71 g/mol
Exact Mass679.21
IUPAC Name(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
SMILESC=CCN(C(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)c2cc(C)ccc2C)N(CCCCCO)C(=O)[C@H]13)c1ccccc1
InChIInChI=1S/C35H42BrN3O4S/c1-5-17-37(25-13-9-7-10-14-25)32(41)28-29-33(42)39(19-11-8-12-20-40)31(35(29)22-26(36)30(28)44-35)34(43)38(18-6-2)27-21-23(3)15-16-24(27)4/h5-7,9-10,13-16,21,26,28-31,40H,1-2,8,11-12,17-20,22H2,3-4H3/t26?,28-,29+,30-,31?,35?/m1/s1
InChIKeyFJUBZDFLBAWREQ-MVMNDOGJSA-N
XLogP5.67
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.71
LogP ≤ 55.67
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

(5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23979677
(5S,6S,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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 23925867
(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
(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
prop-2-enyl (5S,6S,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781920
(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
(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
(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
(5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-7-methyl-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 23980930
ethyl (5S,6S,7S)-8-bromo-3-(5-hydroxypentyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950708
ethyl (5S,6S,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978713

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN(C(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)c2cc(C)ccc2C)N(CCCCCO)C(=O)[C@H]13)c1ccccc1.
What is the InChIKey of (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?
The InChIKey is FJUBZDFLBAWREQ-MVMNDOGJSA-N. The full InChI is InChI=1S/C35H42BrN3O4S/c1-5-17-37(25-13-9-7-10-14-25)32(41)28-29-33(42)39(19-11-8-12-20-40)31(35(29)22-26(36)30(28)44-35)34(43)38(18-6-2)27-21-23(3)15-16-24(27)4/h5-7,9-10,13-16,21,26,28-31,40H,1-2,8,11-12,17-20,22H2,3-4H3/t26?,28-,29+,30-,31?,35?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 680.71 g/mol, XLogP of 5.67, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23783966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).