pent-4-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23810697) has the molecular formula C37H40N2O5S and a molecular weight of 624.80 g/mol. Its IUPAC name is pent-4-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23810697
Molecular Formula	C37H40N2O5S
Molecular Weight	624.80 g/mol
Exact Mass	624.27
IUPAC Name	pent-4-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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@H]1S3
InChI	InChI=1S/C37H40N2O5S/c1-3-5-11-21-44-36(43)31-30-18-19-37(45-30)32(31)34(41)39(29(24-40)22-25-12-7-6-8-13-25)33(37)35(42)38(20-4-2)28-17-16-26-14-9-10-15-27(26)23-28/h3-4,6-10,12-17,23,29-33,40H,1-2,5,11,18-22,24H2/t29-,30-,31+,32+,33?,37?/m1/s1
InChIKey	YTSHHRJLGABVKA-RNRMMBKYSA-N
XLogP	5.56
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.80
LogP ≤ 5	5.56
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,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23810697) is pent-4-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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@H]1S3.

What is the InChIKey of pent-4-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 YTSHHRJLGABVKA-RNRMMBKYSA-N. The full InChI is InChI=1S/C37H40N2O5S/c1-3-5-11-21-44-36(43)31-30-18-19-37(45-30)32(31)34(41)39(29(24-40)22-25-12-7-6-8-13-25)33(37)35(42)38(20-4-2)28-17-16-26-14-9-10-15-27(26)23-28/h3-4,6-10,12-17,23,29-33,40H,1-2,5,11,18-22,24H2/t29-,30-,31+,32+,33?,37?/m1/s1.

What are the key properties of pent-4-enyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 624.80 g/mol, XLogP of 5.56, 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,6S,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 23810697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).