(5S,6R,7S)-6-N-benzyl-2-N-(2,6-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

C40H45N3O4S — CID 25091773

IUPAC(5S,6R,7S)-6-N-benzyl-2-N-(2,6-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
SMILESC=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)c2c(C)cccc2C)N([C@H](CO)c2ccccc2)C(=O)[C@H]13
InChIInChI=1S/C40H45N3O4S/c1-6-21-41(24-29-17-10-8-11-18-29)37(45)33-32-23-28(5)40(48-32)34(33)38(46)43(31(25-44)30-19-12-9-13-20-30)36(40)39(47)42(22-7-2)35-26(3)15-14-16-27(35)4/h6-20,28,31-34,36,44H,1-2,21-25H2,3-5H3/t28?,31-,32+,33-,34+,36?,40?/m1/s1
InChIKeyWJCDCJPIEWXHJH-RRXBJDSPSA-N
MW663.88 g/mol
LogP6.11
Rot. Bonds12

About (5S,6R,7S)-6-N-benzyl-2-N-(2,6-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

(5S,6R,7S)-6-N-benzyl-2-N-(2,6-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 (PubChem CID 25091773) has the molecular formula C40H45N3O4S and a molecular weight of 663.88 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-2-N-(2,6-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.

Molecular Properties

Compound Name(5S,6R,7S)-6-N-benzyl-2-N-(2,6-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
PubChem CID25091773
Molecular FormulaC40H45N3O4S
Molecular Weight663.88 g/mol
Exact Mass663.31
IUPAC Name(5S,6R,7S)-6-N-benzyl-2-N-(2,6-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
SMILESC=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)c2c(C)cccc2C)N([C@H](CO)c2ccccc2)C(=O)[C@H]13
InChIInChI=1S/C40H45N3O4S/c1-6-21-41(24-29-17-10-8-11-18-29)37(45)33-32-23-28(5)40(48-32)34(33)38(46)43(31(25-44)30-19-12-9-13-20-30)36(40)39(47)42(22-7-2)35-26(3)15-14-16-27(35)4/h6-20,28,31-34,36,44H,1-2,21-25H2,3-5H3/t28?,31-,32+,33-,34+,36?,40?/m1/s1
InChIKeyWJCDCJPIEWXHJH-RRXBJDSPSA-N
XLogP6.11
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.88
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-6-N-benzyl-2-N-(2,6-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?
The IUPAC name of (5S,6R,7S)-6-N-benzyl-2-N-(2,6-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 25091773) is (5S,6R,7S)-6-N-benzyl-2-N-(2,6-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.
What is the SMILES notation for (5S,6R,7S)-6-N-benzyl-2-N-(2,6-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?
The canonical SMILES for (5S,6R,7S)-6-N-benzyl-2-N-(2,6-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 is C=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)c2c(C)cccc2C)N([C@H](CO)c2ccccc2)C(=O)[C@H]13.
What is the InChIKey of (5S,6R,7S)-6-N-benzyl-2-N-(2,6-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?
The InChIKey is WJCDCJPIEWXHJH-RRXBJDSPSA-N. The full InChI is InChI=1S/C40H45N3O4S/c1-6-21-41(24-29-17-10-8-11-18-29)37(45)33-32-23-28(5)40(48-32)34(33)38(46)43(31(25-44)30-19-12-9-13-20-30)36(40)39(47)42(22-7-2)35-26(3)15-14-16-27(35)4/h6-20,28,31-34,36,44H,1-2,21-25H2,3-5H3/t28?,31-,32+,33-,34+,36?,40?/m1/s1.
What are the key properties of (5S,6R,7S)-6-N-benzyl-2-N-(2,6-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?
(5S,6R,7S)-6-N-benzyl-2-N-(2,6-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 has a molecular weight of 663.88 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7S)-6-N-benzyl-2-N-(2,6-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 is sourced from PubChem (CID 25091773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).