(5S,6S,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-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

C34H41N3O4S — CID 23783642

About (5S,6S,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-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

(5S,6S,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-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 (PubChem CID 23783642) has the molecular formula C34H41N3O4S and a molecular weight of 587.79 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-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.

Molecular Properties

• Compound Name: (5S,6S,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-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
• PubChem CID: 23783642
• Molecular Formula: C34H41N3O4S
• Molecular Weight: 587.79 g/mol
• Exact Mass: 587.28
• IUPAC Name: (5S,6S,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-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
• SMILES: C=CCN(Cc1ccccc1)C(=O)C1N([C@@H](CC)CO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@@]3(C)CCC12S3
• InChI: InChI=1S/C34H41N3O4S/c1-5-20-35(22-24-14-10-8-11-15-24)32(41)29-34-19-18-33(4,42-34)27(28(34)31(40)37(29)25(7-3)23-38)30(39)36(21-6-2)26-16-12-9-13-17-26/h5-6,8-17,25,27-29,38H,1-2,7,18-23H2,3-4H3/t25-,27-,28-,29?,33+,34?/m0/s1
• InChIKey: TXIDHPFYYIKARZ-WTRFNSNTSA-N
• XLogP: 4.67
• 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	587.79
LogP ≤ 5	4.67
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,6S,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-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?

The IUPAC name of (5S,6S,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-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 23783642) is (5S,6S,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-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.

What is the SMILES notation for (5S,6S,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-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?

The canonical SMILES for (5S,6S,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-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 is C=CCN(Cc1ccccc1)C(=O)C1N([C@@H](CC)CO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@@]3(C)CCC12S3.

What is the InChIKey of (5S,6S,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-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?

The InChIKey is TXIDHPFYYIKARZ-WTRFNSNTSA-N. The full InChI is InChI=1S/C34H41N3O4S/c1-5-20-35(22-24-14-10-8-11-15-24)32(41)29-34-19-18-33(4,42-34)27(28(34)31(40)37(29)25(7-3)23-38)30(39)36(21-6-2)26-16-12-9-13-17-26/h5-6,8-17,25,27-29,38H,1-2,7,18-23H2,3-4H3/t25-,27-,28-,29?,33+,34?/m0/s1.

What are the key properties of (5S,6S,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-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?

(5S,6S,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-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 has a molecular weight of 587.79 g/mol, XLogP of 4.67, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-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 is sourced from PubChem (CID 23783642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).