(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

C29H32BrCl2N3O4S — CID 100683504

IUPAC(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C29H32BrCl2N3O4S/c1-3-4-16-33-29(37)27(17-21-8-6-5-7-9-21)34(19-22-10-13-24(31)18-26(22)32)28(36)20-35(40(2,38)39)25-14-11-23(30)12-15-25/h5-15,18,27H,3-4,16-17,19-20H2,1-2H3,(H,33,37)/t27-/m1/s1
InChIKeyQCOILPDTNWCQQT-HHHXNRCGSA-N
MW669.47 g/mol
LogP6.08
Rot. Bonds13

About (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide

(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100683504) has the molecular formula C29H32BrCl2N3O4S and a molecular weight of 669.47 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100683504
Molecular FormulaC29H32BrCl2N3O4S
Molecular Weight669.47 g/mol
Exact Mass667.07
IUPAC Name(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C29H32BrCl2N3O4S/c1-3-4-16-33-29(37)27(17-21-8-6-5-7-9-21)34(19-22-10-13-24(31)18-26(22)32)28(36)20-35(40(2,38)39)25-14-11-23(30)12-15-25/h5-15,18,27H,3-4,16-17,19-20H2,1-2H3,(H,33,37)/t27-/m1/s1
InChIKeyQCOILPDTNWCQQT-HHHXNRCGSA-N
XLogP6.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.47
LogP ≤ 56.08
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

N-butyl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 133206770
(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100609044
(2S)-N-butyl-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100683756
(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100621497
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133193304
(2R)-N-butyl-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100683401
(2S)-N-butyl-2-[[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenylpropanamide
CID 100684006
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butylpropanamide
CID 132748781
2-[(2,4-dichlorophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 133255657
N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)-N-[(2,4-dichlorophenyl)methyl]butanamide
CID 100687440
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100682337
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206413

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 100683504) is (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is QCOILPDTNWCQQT-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H32BrCl2N3O4S/c1-3-4-16-33-29(37)27(17-21-8-6-5-7-9-21)34(19-22-10-13-24(31)18-26(22)32)28(36)20-35(40(2,38)39)25-14-11-23(30)12-15-25/h5-15,18,27H,3-4,16-17,19-20H2,1-2H3,(H,33,37)/t27-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide?
(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 669.47 g/mol, XLogP of 6.08, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100683504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).