(5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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

C37H47N3O4S — CID 23754465

IUPAC(5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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
SMILESC=CCN(C(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)c2cc(C)ccc2C)N([C@@H](CO)CC(C)C)C(=O)[C@H]13)c1ccccc1
InChIInChI=1S/C37H47N3O4S/c1-8-17-38(27-13-11-10-12-14-27)34(42)31-30-21-26(7)37(45-30)32(31)35(43)40(28(22-41)19-23(3)4)33(37)36(44)39(18-9-2)29-20-24(5)15-16-25(29)6/h8-16,20,23,26,28,30-33,41H,1-2,17-19,21-22H2,3-7H3/t26?,28-,30+,31-,32+,33?,37?/m1/s1
InChIKeyPFBZCPSVROXVDB-YTUQQJKBSA-N
MW629.87 g/mol
LogP5.79
Rot. Bonds12

About (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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

(5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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 (PubChem CID 23754465) has the molecular formula C37H47N3O4S and a molecular weight of 629.87 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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.

Molecular Properties

Compound Name(5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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
PubChem CID23754465
Molecular FormulaC37H47N3O4S
Molecular Weight629.87 g/mol
Exact Mass629.33
IUPAC Name(5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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
SMILESC=CCN(C(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)c2cc(C)ccc2C)N([C@@H](CO)CC(C)C)C(=O)[C@H]13)c1ccccc1
InChIInChI=1S/C37H47N3O4S/c1-8-17-38(27-13-11-10-12-14-27)34(42)31-30-21-26(7)37(45-30)32(31)35(43)40(28(22-41)19-23(3)4)33(37)36(44)39(18-9-2)29-20-24(5)15-16-25(29)6/h8-16,20,23,26,28,30-33,41H,1-2,17-19,21-22H2,3-7H3/t26?,28-,30+,31-,32+,33?,37?/m1/s1
InChIKeyPFBZCPSVROXVDB-YTUQQJKBSA-N
XLogP5.79
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.87
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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 with MolForge

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Related Compounds

(5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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 23897978
(5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-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 25091774
(5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-6-N,9-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23897974
(5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-4-oxo-6-N-phenyl-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 23754542
(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-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 23926062
(5S,6S,7R)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-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 25088859
(5S,6R,7S)-2-N-(2,6-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-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 23841374
prop-2-enyl (5S,6R,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781879
(5S,6R,7S)-2-N-(2-chlorophenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-9-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 23897532
(5S,6R,7S)-2-N-butyl-3-[(2R)-1-hydroxypropan-2-yl]-9-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 23812681
(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-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 25092161
pent-4-enyl (5S,6S,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781981

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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?
The IUPAC name of (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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 23754465) is (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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.
What is the SMILES notation for (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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?
The canonical SMILES for (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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 is C=CCN(C(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)c2cc(C)ccc2C)N([C@@H](CO)CC(C)C)C(=O)[C@H]13)c1ccccc1.
What is the InChIKey of (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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?
The InChIKey is PFBZCPSVROXVDB-YTUQQJKBSA-N. The full InChI is InChI=1S/C37H47N3O4S/c1-8-17-38(27-13-11-10-12-14-27)34(42)31-30-21-26(7)37(45-30)32(31)35(43)40(28(22-41)19-23(3)4)33(37)36(44)39(18-9-2)29-20-24(5)15-16-25(29)6/h8-16,20,23,26,28,30-33,41H,1-2,17-19,21-22H2,3-7H3/t26?,28-,30+,31-,32+,33?,37?/m1/s1.
What are the key properties of (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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?
(5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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 has a molecular weight of 629.87 g/mol, XLogP of 5.79, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-9-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 is sourced from PubChem (CID 23754465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).