amino 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate

C26H31NO5S — CID 58252437

IUPACamino 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate
SMILESCC1(C)C(=O)[C@H](CC#CCCCC(=O)ON)[C@@H](/C=C/C(O)Cc2cc3ccccc3s2)[C@@H]1O
InChIInChI=1S/C26H31NO5S/c1-26(2)24(30)20(10-5-3-4-6-12-23(29)32-27)21(25(26)31)14-13-18(28)16-19-15-17-9-7-8-11-22(17)33-19/h7-9,11,13-15,18,20-21,25,28,31H,4,6,10,12,16,27H2,1-2H3/b14-13+/t18?,20-,21-,25+/m1/s1
InChIKeyDMCKSVUICLSOMC-ZNVAMYPYSA-N
MW469.60 g/mol
LogP3.54
Rot. Bonds8

About amino 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate

amino 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate (PubChem CID 58252437) has the molecular formula C26H31NO5S and a molecular weight of 469.60 g/mol. Its IUPAC name is amino 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate.

Molecular Properties

Compound Nameamino 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate
PubChem CID58252437
Molecular FormulaC26H31NO5S
Molecular Weight469.60 g/mol
Exact Mass469.19
IUPAC Nameamino 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate
SMILESCC1(C)C(=O)[C@H](CC#CCCCC(=O)ON)[C@@H](/C=C/C(O)Cc2cc3ccccc3s2)[C@@H]1O
InChIInChI=1S/C26H31NO5S/c1-26(2)24(30)20(10-5-3-4-6-12-23(29)32-27)21(25(26)31)14-13-18(28)16-19-15-17-9-7-8-11-22(17)33-19/h7-9,11,13-15,18,20-21,25,28,31H,4,6,10,12,16,27H2,1-2H3/b14-13+/t18?,20-,21-,25+/m1/s1
InChIKeyDMCKSVUICLSOMC-ZNVAMYPYSA-N
XLogP3.54
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze amino 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of amino 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate?
The IUPAC name of amino 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate (CID 58252437) is amino 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate.
What is the SMILES notation for amino 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate?
The canonical SMILES for amino 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate is CC1(C)C(=O)[C@H](CC#CCCCC(=O)ON)[C@@H](/C=C/C(O)Cc2cc3ccccc3s2)[C@@H]1O.
What is the InChIKey of amino 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate?
The InChIKey is DMCKSVUICLSOMC-ZNVAMYPYSA-N. The full InChI is InChI=1S/C26H31NO5S/c1-26(2)24(30)20(10-5-3-4-6-12-23(29)32-27)21(25(26)31)14-13-18(28)16-19-15-17-9-7-8-11-22(17)33-19/h7-9,11,13-15,18,20-21,25,28,31H,4,6,10,12,16,27H2,1-2H3/b14-13+/t18?,20-,21-,25+/m1/s1.
What are the key properties of amino 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate?
amino 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate has a molecular weight of 469.60 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino 7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-ynoate is sourced from PubChem (CID 58252437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).