pent-4-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-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 pent-4-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

pent-4-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-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 23979640) has the molecular formula C29H45N3O6S and a molecular weight of 563.76 g/mol. Its IUPAC name is pent-4-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-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	pent-4-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-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	23979640
Molecular Formula	C29H45N3O6S
Molecular Weight	563.76 g/mol
Exact Mass	563.30
IUPAC Name	pent-4-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-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=CCCCOC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)CCN2CCOCC2)N(C(CC)CO)C(=O)[C@H]13
InChI	InChI=1S/C29H45N3O6S/c1-5-8-9-15-38-28(36)23-22-18-20(4)29(39-22)24(23)26(34)32(21(7-3)19-33)25(29)27(35)31(10-6-2)12-11-30-13-16-37-17-14-30/h5-6,20-25,33H,1-2,7-19H2,3-4H3/t20?,21?,22-,23+,24-,25?,29?/m0/s1
InChIKey	RJVFNQJSBMDNDW-SJODMKELSA-N
XLogP	1.95
TPSA	99.62 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	14
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.76
LogP ≤ 5	1.95
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 pent-4-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-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 pent-4-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-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 23979640) is pent-4-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-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 pent-4-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-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 pent-4-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-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=CCCCOC(=O)[C@@H]1[C@@H]2CC(C)C3(S2)C(C(=O)N(CC=C)CCN2CCOCC2)N(C(CC)CO)C(=O)[C@H]13.

What is the InChIKey of pent-4-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-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 RJVFNQJSBMDNDW-SJODMKELSA-N. The full InChI is InChI=1S/C29H45N3O6S/c1-5-8-9-15-38-28(36)23-22-18-20(4)29(39-22)24(23)26(34)32(21(7-3)19-33)25(29)27(35)31(10-6-2)12-11-30-13-16-37-17-14-30/h5-6,20-25,33H,1-2,7-19H2,3-4H3/t20?,21?,22-,23+,24-,25?,29?/m0/s1.

What are the key properties of pent-4-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

pent-4-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-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 563.76 g/mol, XLogP of 1.95, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5S,6R,7S)-3-[(2S)-1-hydroxybutan-2-yl]-9-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 23979640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).