(2R)-2-[(2-aminoacetyl)-[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-cyclohexylpropanoic acid

C41H50FN3O7S — CID 90780501

IUPAC(2R)-2-[(2-aminoacetyl)-[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-cyclohexylpropanoic acid
SMILESCCCCCc1ccc(C(O)CS[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(OCC(=O)N(C(=O)CN)[C@H](CC3CCCCC3)C(=O)O)cc2)cc1
InChIInChI=1S/C41H50FN3O7S/c1-2-3-5-8-27-11-13-29(14-12-27)35(46)26-53-39-38(44(40(39)49)32-19-17-31(42)18-20-32)30-15-21-33(22-16-30)52-25-37(48)45(36(47)24-43)34(41(50)51)23-28-9-6-4-7-10-28/h11-22,28,34-35,38-39,46H,2-10,23-26,43H2,1H3,(H,50,51)/t34-,35?,38-,39-/m1/s1
InChIKeyBOPSOOLHWVFXMA-PMEMVAMSSA-N
MW747.93 g/mol
LogP6.60
Rot. Bonds18

About (2R)-2-[(2-aminoacetyl)-[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-cyclohexylpropanoic acid

(2R)-2-[(2-aminoacetyl)-[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 90780501) has the molecular formula C41H50FN3O7S and a molecular weight of 747.93 g/mol. Its IUPAC name is (2R)-2-[(2-aminoacetyl)-[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-aminoacetyl)-[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-cyclohexylpropanoic acid
PubChem CID90780501
Molecular FormulaC41H50FN3O7S
Molecular Weight747.93 g/mol
Exact Mass747.34
IUPAC Name(2R)-2-[(2-aminoacetyl)-[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-cyclohexylpropanoic acid
SMILESCCCCCc1ccc(C(O)CS[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(OCC(=O)N(C(=O)CN)[C@H](CC3CCCCC3)C(=O)O)cc2)cc1
InChIInChI=1S/C41H50FN3O7S/c1-2-3-5-8-27-11-13-29(14-12-27)35(46)26-53-39-38(44(40(39)49)32-19-17-31(42)18-20-32)30-15-21-33(22-16-30)52-25-37(48)45(36(47)24-43)34(41(50)51)23-28-9-6-4-7-10-28/h11-22,28,34-35,38-39,46H,2-10,23-26,43H2,1H3,(H,50,51)/t34-,35?,38-,39-/m1/s1
InChIKeyBOPSOOLHWVFXMA-PMEMVAMSSA-N
XLogP6.60
TPSA150.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.93
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-2-[(2-aminoacetyl)-[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-cyclohexylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-aminoacetyl)-[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-cyclohexylpropanoic acid?
The IUPAC name of (2R)-2-[(2-aminoacetyl)-[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-cyclohexylpropanoic acid (CID 90780501) is (2R)-2-[(2-aminoacetyl)-[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-cyclohexylpropanoic acid.
What is the SMILES notation for (2R)-2-[(2-aminoacetyl)-[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-cyclohexylpropanoic acid?
The canonical SMILES for (2R)-2-[(2-aminoacetyl)-[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-cyclohexylpropanoic acid is CCCCCc1ccc(C(O)CS[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(OCC(=O)N(C(=O)CN)[C@H](CC3CCCCC3)C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-2-[(2-aminoacetyl)-[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-cyclohexylpropanoic acid?
The InChIKey is BOPSOOLHWVFXMA-PMEMVAMSSA-N. The full InChI is InChI=1S/C41H50FN3O7S/c1-2-3-5-8-27-11-13-29(14-12-27)35(46)26-53-39-38(44(40(39)49)32-19-17-31(42)18-20-32)30-15-21-33(22-16-30)52-25-37(48)45(36(47)24-43)34(41(50)51)23-28-9-6-4-7-10-28/h11-22,28,34-35,38-39,46H,2-10,23-26,43H2,1H3,(H,50,51)/t34-,35?,38-,39-/m1/s1.
What are the key properties of (2R)-2-[(2-aminoacetyl)-[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-cyclohexylpropanoic acid?
(2R)-2-[(2-aminoacetyl)-[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 747.93 g/mol, XLogP of 6.60, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-aminoacetyl)-[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 90780501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).