(5S,6R,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C35H43N3O4S — CID 23783391

About (5S,6R,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-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-[(2S)-1-hydroxybutan-2-yl]-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 23783391) has the molecular formula C35H43N3O4S and a molecular weight of 601.81 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-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-[(2S)-1-hydroxybutan-2-yl]-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: 23783391
• Molecular Formula: C35H43N3O4S
• Molecular Weight: 601.81 g/mol
• Exact Mass: 601.30
• IUPAC Name: (5S,6R,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(Cc1ccccc1)C(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)c2c(C)cccc2C)N([C@@H](CC)CO)C(=O)[C@H]13
• InChI: InChI=1S/C35H43N3O4S/c1-6-19-36(21-25-15-10-9-11-16-25)32(40)28-27-17-18-35(43-27)29(28)33(41)38(26(8-3)22-39)31(35)34(42)37(20-7-2)30-23(4)13-12-14-24(30)5/h6-7,9-16,26-29,31,39H,1-2,8,17-22H2,3-5H3/t26-,27-,28+,29-,31?,35?/m0/s1
• InChIKey: FCCUFEZKINDRCC-LNWLISHGSA-N
• XLogP: 4.90
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.81
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6R,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-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-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23783391) is (5S,6R,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-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-[(2S)-1-hydroxybutan-2-yl]-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-[(2S)-1-hydroxybutan-2-yl]-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]2CCC3(S2)C(C(=O)N(CC=C)c2c(C)cccc2C)N([C@@H](CC)CO)C(=O)[C@H]13.

What is the InChIKey of (5S,6R,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-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 FCCUFEZKINDRCC-LNWLISHGSA-N. The full InChI is InChI=1S/C35H43N3O4S/c1-6-19-36(21-25-15-10-9-11-16-25)32(40)28-27-17-18-35(43-27)29(28)33(41)38(26(8-3)22-39)31(35)34(42)37(20-7-2)30-23(4)13-12-14-24(30)5/h6-7,9-16,26-29,31,39H,1-2,8,17-22H2,3-5H3/t26-,27-,28+,29-,31?,35?/m0/s1.

What are the key properties of (5S,6R,7S)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-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-[(2S)-1-hydroxybutan-2-yl]-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 601.81 g/mol, XLogP of 4.90, 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-[(2S)-1-hydroxybutan-2-yl]-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 23783391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).