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

C34H49N3O4S — CID 23753991

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

(5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23753991) has the molecular formula C34H49N3O4S and a molecular weight of 595.85 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23753991
• Molecular Formula: C34H49N3O4S
• Molecular Weight: 595.85 g/mol
• Exact Mass: 595.34
• IUPAC Name: (5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-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)C(C)(C)CC(C)(C)C)N([C@H](C)CO)C(=O)[C@H]13
• InChI: InChI=1S/C34H49N3O4S/c1-9-18-35(20-24-14-12-11-13-15-24)29(39)26-25-16-17-34(42-25)27(26)30(40)37(23(3)21-38)28(34)31(41)36(19-10-2)33(7,8)22-32(4,5)6/h9-15,23,25-28,38H,1-2,16-22H2,3-8H3/t23-,25+,26-,27+,28?,34?/m1/s1
• InChIKey: CAQJXXUATCKYQQ-UASZGZAKSA-N
• XLogP: 4.90
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.85
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-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23753991) is (5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-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-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-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)C(C)(C)CC(C)(C)C)N([C@H](C)CO)C(=O)[C@H]13.

What is the InChIKey of (5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is CAQJXXUATCKYQQ-UASZGZAKSA-N. The full InChI is InChI=1S/C34H49N3O4S/c1-9-18-35(20-24-14-12-11-13-15-24)29(39)26-25-16-17-34(42-25)27(26)30(40)37(23(3)21-38)28(34)31(41)36(19-10-2)33(7,8)22-32(4,5)6/h9-15,23,25-28,38H,1-2,16-22H2,3-8H3/t23-,25+,26-,27+,28?,34?/m1/s1.

What are the key properties of (5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7S)-6-N-benzyl-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 595.85 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-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23753991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).