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

C32H38N2O5S — CID 23951411

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

pent-4-enyl (5S,6S,7R)-3-(3-hydroxypropyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23951411) has the molecular formula C32H38N2O5S and a molecular weight of 562.73 g/mol. Its IUPAC name is pent-4-enyl (5S,6S,7R)-3-(3-hydroxypropyl)-7-methyl-2-[naphthalen-2-yl(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,6S,7R)-3-(3-hydroxypropyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23951411
• Molecular Formula: C32H38N2O5S
• Molecular Weight: 562.73 g/mol
• Exact Mass: 562.25
• IUPAC Name: pent-4-enyl (5S,6S,7R)-3-(3-hydroxypropyl)-7-methyl-2-[naphthalen-2-yl(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]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC[C@@]1(C)S3
• InChI: InChI=1S/C32H38N2O5S/c1-4-6-9-20-39-30(38)26-25-28(36)34(18-10-19-35)27(32(25)16-15-31(26,3)40-32)29(37)33(17-5-2)24-14-13-22-11-7-8-12-23(22)21-24/h4-5,7-8,11-14,21,25-27,35H,1-2,6,9-10,15-20H2,3H3/t25-,26-,27?,31+,32?/m0/s1
• InChIKey: DKJUBIWEVPDNEM-OFFCGTLFSA-N
• XLogP: 4.73
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.73
LogP ≤ 5	4.73
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)-3-(3-hydroxypropyl)-7-methyl-2-[naphthalen-2-yl(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,6S,7R)-3-(3-hydroxypropyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23951411) is pent-4-enyl (5S,6S,7R)-3-(3-hydroxypropyl)-7-methyl-2-[naphthalen-2-yl(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,6S,7R)-3-(3-hydroxypropyl)-7-methyl-2-[naphthalen-2-yl(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,6S,7R)-3-(3-hydroxypropyl)-7-methyl-2-[naphthalen-2-yl(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]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC[C@@]1(C)S3.

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

The InChIKey is DKJUBIWEVPDNEM-OFFCGTLFSA-N. The full InChI is InChI=1S/C32H38N2O5S/c1-4-6-9-20-39-30(38)26-25-28(36)34(18-10-19-35)27(32(25)16-15-31(26,3)40-32)29(37)33(17-5-2)24-14-13-22-11-7-8-12-23(22)21-24/h4-5,7-8,11-14,21,25-27,35H,1-2,6,9-10,15-20H2,3H3/t25-,26-,27?,31+,32?/m0/s1.

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

pent-4-enyl (5S,6S,7R)-3-(3-hydroxypropyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 562.73 g/mol, XLogP of 4.73, 12 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)-3-(3-hydroxypropyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23951411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).