(2R)-2-(cyclohexylamino)-5-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-oxopentanoic acid

C41H50FN3O7S — CID 66843411

IUPAC(2R)-2-(cyclohexylamino)-5-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-oxopentanoic acid
SMILESCCCCCc1ccc(C(O)CS[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(OCC(=O)NCC(=O)C[C@@H](NC3CCCCC3)C(=O)O)cc2)cc1
InChIInChI=1S/C41H50FN3O7S/c1-2-3-5-8-27-11-13-28(14-12-27)36(47)26-53-39-38(45(40(39)49)32-19-17-30(42)18-20-32)29-15-21-34(22-16-29)52-25-37(48)43-24-33(46)23-35(41(50)51)44-31-9-6-4-7-10-31/h11-22,31,35-36,38-39,44,47H,2-10,23-26H2,1H3,(H,43,48)(H,50,51)/t35-,36?,38-,39-/m1/s1
InChIKeyDVHKHNGCVLWVBI-NWXMYDERSA-N
MW747.93 g/mol
LogP6.31
Rot. Bonds20

About (2R)-2-(cyclohexylamino)-5-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-oxopentanoic acid

(2R)-2-(cyclohexylamino)-5-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-oxopentanoic acid (PubChem CID 66843411) has the molecular formula C41H50FN3O7S and a molecular weight of 747.93 g/mol. Its IUPAC name is (2R)-2-(cyclohexylamino)-5-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name(2R)-2-(cyclohexylamino)-5-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-oxopentanoic acid
PubChem CID66843411
Molecular FormulaC41H50FN3O7S
Molecular Weight747.93 g/mol
Exact Mass747.34
IUPAC Name(2R)-2-(cyclohexylamino)-5-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-oxopentanoic acid
SMILESCCCCCc1ccc(C(O)CS[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(OCC(=O)NCC(=O)C[C@@H](NC3CCCCC3)C(=O)O)cc2)cc1
InChIInChI=1S/C41H50FN3O7S/c1-2-3-5-8-27-11-13-28(14-12-27)36(47)26-53-39-38(45(40(39)49)32-19-17-30(42)18-20-32)29-15-21-34(22-16-29)52-25-37(48)43-24-33(46)23-35(41(50)51)44-31-9-6-4-7-10-31/h11-22,31,35-36,38-39,44,47H,2-10,23-26H2,1H3,(H,43,48)(H,50,51)/t35-,36?,38-,39-/m1/s1
InChIKeyDVHKHNGCVLWVBI-NWXMYDERSA-N
XLogP6.31
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.93
LogP ≤ 56.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R)-2-(cyclohexylamino)-5-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(cyclohexylamino)-5-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-oxopentanoic acid?
The IUPAC name of (2R)-2-(cyclohexylamino)-5-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-oxopentanoic acid (CID 66843411) is (2R)-2-(cyclohexylamino)-5-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for (2R)-2-(cyclohexylamino)-5-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-oxopentanoic acid?
The canonical SMILES for (2R)-2-(cyclohexylamino)-5-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-oxopentanoic acid is CCCCCc1ccc(C(O)CS[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(OCC(=O)NCC(=O)C[C@@H](NC3CCCCC3)C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-2-(cyclohexylamino)-5-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-oxopentanoic acid?
The InChIKey is DVHKHNGCVLWVBI-NWXMYDERSA-N. The full InChI is InChI=1S/C41H50FN3O7S/c1-2-3-5-8-27-11-13-28(14-12-27)36(47)26-53-39-38(45(40(39)49)32-19-17-30(42)18-20-32)29-15-21-34(22-16-29)52-25-37(48)43-24-33(46)23-35(41(50)51)44-31-9-6-4-7-10-31/h11-22,31,35-36,38-39,44,47H,2-10,23-26H2,1H3,(H,43,48)(H,50,51)/t35-,36?,38-,39-/m1/s1.
What are the key properties of (2R)-2-(cyclohexylamino)-5-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-oxopentanoic acid?
(2R)-2-(cyclohexylamino)-5-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-oxopentanoic acid has a molecular weight of 747.93 g/mol, XLogP of 6.31, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cyclohexylamino)-5-[[2-[4-[(2R,3R)-1-(4-fluorophenyl)-3-[2-hydroxy-2-(4-pentylphenyl)ethyl]sulfanyl-4-oxoazetidin-2-yl]phenoxy]acetyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 66843411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).