pent-4-enyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-2-[naphthalen-2-yl(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-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 23867470) has the molecular formula C38H42N2O5S and a molecular weight of 638.83 g/mol. Its IUPAC name is pent-4-enyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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	23867470
Molecular Formula	C38H42N2O5S
Molecular Weight	638.83 g/mol
Exact Mass	638.28
IUPAC Name	pent-4-enyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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([C@@H](CO)Cc3ccccc3)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC[C@]1(C)S3
InChI	InChI=1S/C38H42N2O5S/c1-4-6-12-22-45-36(44)32-31-34(42)40(30(25-41)23-26-13-8-7-9-14-26)33(38(31)20-19-37(32,3)46-38)35(43)39(21-5-2)29-18-17-27-15-10-11-16-28(27)24-29/h4-5,7-11,13-18,24,30-33,41H,1-2,6,12,19-23,25H2,3H3/t30-,31+,32-,33?,37+,38?/m1/s1
InChIKey	GIUNNVLSBASIND-OPOFGLTASA-N
XLogP	5.95
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.83
LogP ≤ 5	5.95
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of pent-4-enyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 23867470) is pent-4-enyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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([C@@H](CO)Cc3ccccc3)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC[C@]1(C)S3.

What is the InChIKey of pent-4-enyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 GIUNNVLSBASIND-OPOFGLTASA-N. The full InChI is InChI=1S/C38H42N2O5S/c1-4-6-12-22-45-36(44)32-31-34(42)40(30(25-41)23-26-13-8-7-9-14-26)33(38(31)20-19-37(32,3)46-38)35(43)39(21-5-2)29-18-17-27-15-10-11-16-28(27)24-29/h4-5,7-11,13-18,24,30-33,41H,1-2,6,12,19-23,25H2,3H3/t30-,31+,32-,33?,37+,38?/m1/s1.

What are the key properties of pent-4-enyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 638.83 g/mol, XLogP of 5.95, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5S,6R,7S)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 23867470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).