(5S,6S,7R)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C34H37N3O4S — CID 23869435

About (5S,6S,7R)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23869435) has the molecular formula C34H37N3O4S and a molecular weight of 583.75 g/mol. Its IUPAC name is (5S,6S,7R)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7R)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23869435
• Molecular Formula: C34H37N3O4S
• Molecular Weight: 583.75 g/mol
• Exact Mass: 583.25
• IUPAC Name: (5S,6S,7R)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C[C@]12CCC3(S1)C(C(=O)NCc1ccccc1)N([C@@H](CO)Cc1ccccc1)C(=O)[C@@H]3[C@H]2C(=O)NCc1ccccc1
• InChI: InChI=1S/C34H37N3O4S/c1-33-17-18-34(42-33)28(27(33)30(39)35-20-24-13-7-3-8-14-24)32(41)37(26(22-38)19-23-11-5-2-6-12-23)29(34)31(40)36-21-25-15-9-4-10-16-25/h2-16,26-29,38H,17-22H2,1H3,(H,35,39)(H,36,40)/t26-,27+,28+,29?,33-,34?/m1/s1
• InChIKey: DCAPPNXBYIKUFC-DKVVGICDSA-N
• XLogP: 3.70
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.75
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7R)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23869435) is (5S,6S,7R)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7R)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7R)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C[C@]12CCC3(S1)C(C(=O)NCc1ccccc1)N([C@@H](CO)Cc1ccccc1)C(=O)[C@@H]3[C@H]2C(=O)NCc1ccccc1.

What is the InChIKey of (5S,6S,7R)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is DCAPPNXBYIKUFC-DKVVGICDSA-N. The full InChI is InChI=1S/C34H37N3O4S/c1-33-17-18-34(42-33)28(27(33)30(39)35-20-24-13-7-3-8-14-24)32(41)37(26(22-38)19-23-11-5-2-6-12-23)29(34)31(40)36-21-25-15-9-4-10-16-25/h2-16,26-29,38H,17-22H2,1H3,(H,35,39)(H,36,40)/t26-,27+,28+,29?,33-,34?/m1/s1.

What are the key properties of (5S,6S,7R)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7R)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 583.75 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-N,6-N-dibenzyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23869435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).