but-3-enyl (5S,6S,7R)-3-[(2R)-1-hydroxypropan-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 but-3-enyl (5S,6S,7R)-3-[(2R)-1-hydroxypropan-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

but-3-enyl (5S,6S,7R)-3-[(2R)-1-hydroxypropan-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 23781974) has the molecular formula C27H41N3O6S and a molecular weight of 535.71 g/mol. Its IUPAC name is but-3-enyl (5S,6S,7R)-3-[(2R)-1-hydroxypropan-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	but-3-enyl (5S,6S,7R)-3-[(2R)-1-hydroxypropan-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	23781974
Molecular Formula	C27H41N3O6S
Molecular Weight	535.71 g/mol
Exact Mass	535.27
IUPAC Name	but-3-enyl (5S,6S,7R)-3-[(2R)-1-hydroxypropan-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=CCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)CCN3CCOCC3)C23S[C@@H]1CC3C
InChI	InChI=1S/C27H41N3O6S/c1-5-7-13-36-26(34)21-20-16-18(3)27(37-20)22(21)24(32)30(19(4)17-31)23(27)25(33)29(8-6-2)10-9-28-11-14-35-15-12-28/h5-6,18-23,31H,1-2,7-17H2,3-4H3/t18?,19-,20-,21+,22+,23?,27?/m1/s1
InChIKey	HJCZNHSUPHORDZ-WBBPJVKISA-N
XLogP	1.17
TPSA	99.62 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	1.17
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,6S,7R)-3-[(2R)-1-hydroxypropan-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 but-3-enyl (5S,6S,7R)-3-[(2R)-1-hydroxypropan-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 23781974) is but-3-enyl (5S,6S,7R)-3-[(2R)-1-hydroxypropan-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 but-3-enyl (5S,6S,7R)-3-[(2R)-1-hydroxypropan-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 but-3-enyl (5S,6S,7R)-3-[(2R)-1-hydroxypropan-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=CCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)CCN3CCOCC3)C23S[C@@H]1CC3C.

What is the InChIKey of but-3-enyl (5S,6S,7R)-3-[(2R)-1-hydroxypropan-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 HJCZNHSUPHORDZ-WBBPJVKISA-N. The full InChI is InChI=1S/C27H41N3O6S/c1-5-7-13-36-26(34)21-20-16-18(3)27(37-20)22(21)24(32)30(19(4)17-31)23(27)25(33)29(8-6-2)10-9-28-11-14-35-15-12-28/h5-6,18-23,31H,1-2,7-17H2,3-4H3/t18?,19-,20-,21+,22+,23?,27?/m1/s1.

What are the key properties of but-3-enyl (5S,6S,7R)-3-[(2R)-1-hydroxypropan-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?

but-3-enyl (5S,6S,7R)-3-[(2R)-1-hydroxypropan-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 535.71 g/mol, XLogP of 1.17, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl (5S,6S,7R)-3-[(2R)-1-hydroxypropan-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 23781974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).