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

C27H38N4O5S — CID 23841048

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

(5S,6R,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23841048) has the molecular formula C27H38N4O5S and a molecular weight of 530.69 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23841048
• Molecular Formula: C27H38N4O5S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.26
• IUPAC Name: (5S,6R,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-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@@H]3CCC2(S3)C1C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C27H38N4O5S/c1-2-19(17-32)31-23(25(34)28-10-11-30-12-14-36-15-13-30)27-9-8-20(37-27)21(22(27)26(31)35)24(33)29-16-18-6-4-3-5-7-18/h3-7,19-23,32H,2,8-17H2,1H3,(H,28,34)(H,29,33)/t19-,20-,21+,22-,23?,27?/m0/s1
• InChIKey: WXTVSAYJIWDGTI-BKIHHWOLSA-N
• XLogP: 0.61
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5S,6R,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23841048) is (5S,6R,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-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-[(2S)-1-hydroxybutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-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@@H]3CCC2(S3)C1C(=O)NCCN1CCOCC1.

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

The InChIKey is WXTVSAYJIWDGTI-BKIHHWOLSA-N. The full InChI is InChI=1S/C27H38N4O5S/c1-2-19(17-32)31-23(25(34)28-10-11-30-12-14-36-15-13-30)27-9-8-20(37-27)21(22(27)26(31)35)24(33)29-16-18-6-4-3-5-7-18/h3-7,19-23,32H,2,8-17H2,1H3,(H,28,34)(H,29,33)/t19-,20-,21+,22-,23?,27?/m0/s1.

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

(5S,6R,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 530.69 g/mol, XLogP of 0.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-6-N-benzyl-3-[(2S)-1-hydroxybutan-2-yl]-2-N-(2-morpholin-4-ylethyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23841048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).