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

C29H35N3O4S — CID 23925214

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

(5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925214) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is (5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23925214
• Molecular Formula: C29H35N3O4S
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.23
• IUPAC Name: (5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC[C@@H](CO)N1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@]3(C)CCC2(S3)C1C(=O)NCc1ccccc1
• InChI: InChI=1S/C29H35N3O4S/c1-3-21(18-33)32-24(26(35)31-17-20-12-8-5-9-13-20)29-15-14-28(2,37-29)22(23(29)27(32)36)25(34)30-16-19-10-6-4-7-11-19/h4-13,21-24,33H,3,14-18H2,1-2H3,(H,30,34)(H,31,35)/t21-,22+,23-,24?,28-,29?/m0/s1
• InChIKey: FDLPQXGSXNBRHP-CQYJEZCRSA-N
• XLogP: 2.87
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925214) is (5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2S)-1-hydroxybutan-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,6R,7S)-2-N,6-N-dibenzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC[C@@H](CO)N1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@]3(C)CCC2(S3)C1C(=O)NCc1ccccc1.

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

The InChIKey is FDLPQXGSXNBRHP-CQYJEZCRSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-3-21(18-33)32-24(26(35)31-17-20-12-8-5-9-13-20)29-15-14-28(2,37-29)22(23(29)27(32)36)25(34)30-16-19-10-6-4-7-11-19/h4-13,21-24,33H,3,14-18H2,1-2H3,(H,30,34)(H,31,35)/t21-,22+,23-,24?,28-,29?/m0/s1.

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

(5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 521.68 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-2-N,6-N-dibenzyl-3-[(2S)-1-hydroxybutan-2-yl]-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23925214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).