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

C29H46N2O5S — CID 23923608

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

pent-4-enyl (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23923608) has the molecular formula C29H46N2O5S and a molecular weight of 534.76 g/mol. Its IUPAC name is pent-4-enyl (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: pent-4-enyl (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23923608
• Molecular Formula: C29H46N2O5S
• Molecular Weight: 534.76 g/mol
• Exact Mass: 534.31
• IUPAC Name: pent-4-enyl (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)CCCC)C23CC[C@@]1(C)S3
• InChI: InChI=1S/C29H46N2O5S/c1-5-8-14-21-36-27(35)23-22-25(33)31(19-12-10-11-13-20-32)24(29(22)16-15-28(23,4)37-29)26(34)30(17-7-3)18-9-6-2/h5,7,22-24,32H,1,3,6,8-21H2,2,4H3/t22-,23-,24?,28+,29?/m0/s1
• InChIKey: DNSQXIZSMBVWKC-PFINFNDISA-N
• XLogP: 4.34
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.76
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of pent-4-enyl (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23923608) is pent-4-enyl (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for pent-4-enyl (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for pent-4-enyl (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)CCCC)C23CC[C@@]1(C)S3.

What is the InChIKey of pent-4-enyl (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is DNSQXIZSMBVWKC-PFINFNDISA-N. The full InChI is InChI=1S/C29H46N2O5S/c1-5-8-14-21-36-27(35)23-22-25(33)31(19-12-10-11-13-20-32)24(29(22)16-15-28(23,4)37-29)26(34)30(17-7-3)18-9-6-2/h5,7,22-24,32H,1,3,6,8-21H2,2,4H3/t22-,23-,24?,28+,29?/m0/s1.

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

pent-4-enyl (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 534.76 g/mol, XLogP of 4.34, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5S,6S,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23923608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).