but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-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 23781610) has the molecular formula C30H47N3O6S and a molecular weight of 577.79 g/mol. Its IUPAC name is but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-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	but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-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	23781610
Molecular Formula	C30H47N3O6S
Molecular Weight	577.79 g/mol
Exact Mass	577.32
IUPAC Name	but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-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=CCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@]1(C)S3
InChI	InChI=1S/C30H47N3O6S/c1-4-6-20-39-28(37)24-23-26(35)33(14-9-7-8-10-19-34)25(30(23)12-11-29(24,3)40-30)27(36)32(13-5-2)16-15-31-17-21-38-22-18-31/h4-5,23-25,34H,1-2,6-22H2,3H3/t23-,24+,25?,29-,30?/m0/s1
InChIKey	CYNZDCXMTVAQGO-YMBDVIEGSA-N
XLogP	2.49
TPSA	99.62 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	16
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.79
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-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 but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23781610) is but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-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 but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-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 but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-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=CCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@]1(C)S3.

What is the InChIKey of but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-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 CYNZDCXMTVAQGO-YMBDVIEGSA-N. The full InChI is InChI=1S/C30H47N3O6S/c1-4-6-20-39-28(37)24-23-26(35)33(14-9-7-8-10-19-34)25(30(23)12-11-29(24,3)40-30)27(36)32(13-5-2)16-15-31-17-21-38-22-18-31/h4-5,23-25,34H,1-2,6-22H2,3H3/t23-,24+,25?,29-,30?/m0/s1.

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

but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-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 577.79 g/mol, XLogP of 2.49, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-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 23781610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).