ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C25H39N3O6S — CID 25089216

About ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 25089216) has the molecular formula C25H39N3O6S and a molecular weight of 509.67 g/mol. Its IUPAC name is ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 25089216
• Molecular Formula: C25H39N3O6S
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.26
• IUPAC Name: ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(CCN1CCOCC1)C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CCC12S3
• InChI: InChI=1S/C25H39N3O6S/c1-4-9-27(11-10-26-12-14-33-15-13-26)23(31)21-25-8-7-18(35-25)19(24(32)34-6-3)20(25)22(30)28(21)17(5-2)16-29/h4,17-21,29H,1,5-16H2,2-3H3/t17?,18-,19+,20+,21?,25?/m1/s1
• InChIKey: VVWOMJRRKKZFEK-MMJCDPBNSA-N
• XLogP: 0.76
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 25089216) is ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(CCN1CCOCC1)C(=O)C1N(C(CC)CO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@H]3CCC12S3.

What is the InChIKey of ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is VVWOMJRRKKZFEK-MMJCDPBNSA-N. The full InChI is InChI=1S/C25H39N3O6S/c1-4-9-27(11-10-26-12-14-33-15-13-26)23(31)21-25-8-7-18(35-25)19(24(32)34-6-3)20(25)22(30)28(21)17(5-2)16-29/h4,17-21,29H,1,5-16H2,2-3H3/t17?,18-,19+,20+,21?,25?/m1/s1.

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

ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 509.67 g/mol, XLogP of 0.76, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 25089216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).