(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide

C29H32BrClFN3O4S — CID 100668148

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C29H32BrClFN3O4S/c1-3-4-15-33-29(37)27(17-21-9-6-5-7-10-21)34(19-22-11-8-12-23(30)16-22)28(36)20-35(40(2,38)39)24-13-14-26(32)25(31)18-24/h5-14,16,18,27H,3-4,15,17,19-20H2,1-2H3,(H,33,37)/t27-/m0/s1
InChIKeyOBCDMYYFSTWCLM-MHZLTWQESA-N
MW653.01 g/mol
LogP5.56
Rot. Bonds13

About (2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100668148) has the molecular formula C29H32BrClFN3O4S and a molecular weight of 653.01 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100668148
Molecular FormulaC29H32BrClFN3O4S
Molecular Weight653.01 g/mol
Exact Mass651.10
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C29H32BrClFN3O4S/c1-3-4-15-33-29(37)27(17-21-9-6-5-7-10-21)34(19-22-11-8-12-23(30)16-22)28(36)20-35(40(2,38)39)24-13-14-26(32)25(31)18-24/h5-14,16,18,27H,3-4,15,17,19-20H2,1-2H3,(H,33,37)/t27-/m0/s1
InChIKeyOBCDMYYFSTWCLM-MHZLTWQESA-N
XLogP5.56
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.01
LogP ≤ 55.56
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

(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100666095
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100569257
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100520578
2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206112
2-[(3-bromophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132644059
2-[benzyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132628599
N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133258870
(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100621497
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100622714
(2S)-2-[(3-bromophenyl)methyl-[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100666458
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100677215
N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133207216

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100668148) is (2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is OBCDMYYFSTWCLM-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32BrClFN3O4S/c1-3-4-15-33-29(37)27(17-21-9-6-5-7-10-21)34(19-22-11-8-12-23(30)16-22)28(36)20-35(40(2,38)39)24-13-14-26(32)25(31)18-24/h5-14,16,18,27H,3-4,15,17,19-20H2,1-2H3,(H,33,37)/t27-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 653.01 g/mol, XLogP of 5.56, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100668148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).