(2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide

C31H38BrN3O4S — CID 100573853

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38BrN3O4S/c1-6-7-18-33-31(37)25(5)34(20-26-11-13-27(32)14-12-26)30(36)21-35(29-17-10-23(3)19-24(29)4)40(38,39)28-15-8-22(2)9-16-28/h8-17,19,25H,6-7,18,20-21H2,1-5H3,(H,33,37)/t25-/m1/s1
InChIKeyUMTHZTDNUUDSNS-RUZDIDTESA-N
MW628.63 g/mol
LogP5.90
Rot. Bonds12

About (2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide (PubChem CID 100573853) has the molecular formula C31H38BrN3O4S and a molecular weight of 628.63 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
PubChem CID100573853
Molecular FormulaC31H38BrN3O4S
Molecular Weight628.63 g/mol
Exact Mass627.18
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38BrN3O4S/c1-6-7-18-33-31(37)25(5)34(20-26-11-13-27(32)14-12-26)30(36)21-35(29-17-10-23(3)19-24(29)4)40(38,39)28-15-8-22(2)9-16-28/h8-17,19,25H,6-7,18,20-21H2,1-5H3,(H,33,37)/t25-/m1/s1
InChIKeyUMTHZTDNUUDSNS-RUZDIDTESA-N
XLogP5.90
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.63
LogP ≤ 55.90
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-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100732473
2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211652
(2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125068316
(2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100647619
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125107096
2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132741479
(2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100575705
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100573006
(2R)-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125046759
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100646343
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125097599
(2S)-2-[(3-bromophenyl)methyl-[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100567280

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide (CID 100573853) is (2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide?
The InChIKey is UMTHZTDNUUDSNS-RUZDIDTESA-N. The full InChI is InChI=1S/C31H38BrN3O4S/c1-6-7-18-33-31(37)25(5)34(20-26-11-13-27(32)14-12-26)30(36)21-35(29-17-10-23(3)19-24(29)4)40(38,39)28-15-8-22(2)9-16-28/h8-17,19,25H,6-7,18,20-21H2,1-5H3,(H,33,37)/t25-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide has a molecular weight of 628.63 g/mol, XLogP of 5.90, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100573853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).