(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C31H38FN3O5S — CID 100646199

IUPAC(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C31H38FN3O5S/c1-5-6-18-33-31(37)28(20-24-12-8-7-9-13-24)34(21-25-14-10-11-15-26(25)32)30(36)22-35(41(4,38)39)27-19-23(2)16-17-29(27)40-3/h7-17,19,28H,5-6,18,20-22H2,1-4H3,(H,33,37)/t28-/m1/s1
InChIKeyXDJLJXJTVBWTGV-MUUNZHRXSA-N
MW583.73 g/mol
LogP4.47
Rot. Bonds14

About (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 100646199) has the molecular formula C31H38FN3O5S and a molecular weight of 583.73 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID100646199
Molecular FormulaC31H38FN3O5S
Molecular Weight583.73 g/mol
Exact Mass583.25
IUPAC Name(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C31H38FN3O5S/c1-5-6-18-33-31(37)28(20-24-12-8-7-9-13-24)34(21-25-14-10-11-15-26(25)32)30(36)22-35(41(4,38)39)27-19-23(2)16-17-29(27)40-3/h7-17,19,28H,5-6,18,20-22H2,1-4H3,(H,33,37)/t28-/m1/s1
InChIKeyXDJLJXJTVBWTGV-MUUNZHRXSA-N
XLogP4.47
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.73
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152522
N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133231922
(2S)-N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100635186
(2S)-N-[(2S)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125112327
N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133233966
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100622076
(2R)-N-butyl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100601595
(2S)-N-butyl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100587741
2-[benzyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152521
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100643757
N-ethyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 132627802
(2S)-N-butyl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100656480

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 100646199) is (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CN(c1cc(C)ccc1OC)S(C)(=O)=O.
What is the InChIKey of (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is XDJLJXJTVBWTGV-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H38FN3O5S/c1-5-6-18-33-31(37)28(20-24-12-8-7-9-13-24)34(21-25-14-10-11-15-26(25)32)30(36)22-35(41(4,38)39)27-19-23(2)16-17-29(27)40-3/h7-17,19,28H,5-6,18,20-22H2,1-4H3,(H,33,37)/t28-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
(2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 583.73 g/mol, XLogP of 4.47, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100646199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).