(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide

C33H36FN3O4S — CID 100646517

IUPAC(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C33H36FN3O4S/c1-3-4-21-35-33(39)31(22-25-13-6-5-7-14-25)36(23-27-16-9-11-19-29(27)34)32(38)24-37(42(2,40)41)30-20-12-17-26-15-8-10-18-28(26)30/h5-20,31H,3-4,21-24H2,1-2H3,(H,35,39)/t31-/m1/s1
InChIKeyJQAORINEYQMFPH-WJOKGBTCSA-N
MW589.73 g/mol
LogP5.30
Rot. Bonds13

About (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 100646517) has the molecular formula C33H36FN3O4S and a molecular weight of 589.73 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
PubChem CID100646517
Molecular FormulaC33H36FN3O4S
Molecular Weight589.73 g/mol
Exact Mass589.24
IUPAC Name(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C33H36FN3O4S/c1-3-4-21-35-33(39)31(22-25-13-6-5-7-14-25)36(23-27-16-9-11-19-29(27)34)32(38)24-37(42(2,40)41)30-20-12-17-26-15-8-10-18-28(26)30/h5-20,31H,3-4,21-24H2,1-2H3,(H,35,39)/t31-/m1/s1
InChIKeyJQAORINEYQMFPH-WJOKGBTCSA-N
XLogP5.30
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.73
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152534
(2R)-N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100646542
N-butyl-2-[(4-chlorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
CID 133231555
N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133231922
(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100647270
N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258782
(2S)-2-[(3-bromophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100666458
2-[[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 132634533
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133207448
N-butyl-2-[(2-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 133231748
(2S)-N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100645904
(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100646199

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide (CID 100646517) is (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cccc2ccccc12)S(C)(=O)=O.
What is the InChIKey of (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide?
The InChIKey is JQAORINEYQMFPH-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H36FN3O4S/c1-3-4-21-35-33(39)31(22-25-13-6-5-7-14-25)36(23-27-16-9-11-19-29(27)34)32(38)24-37(42(2,40)41)30-20-12-17-26-15-8-10-18-28(26)30/h5-20,31H,3-4,21-24H2,1-2H3,(H,35,39)/t31-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide?
(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 589.73 g/mol, XLogP of 5.30, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100646517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).