(2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide

C37H42BrN3O4S — CID 100665091

IUPAC(2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C37H42BrN3O4S/c1-5-6-21-39-37(43)35(24-30-11-8-7-9-12-30)40(25-31-13-10-14-32(38)23-31)36(42)26-41(33-18-17-28(3)29(4)22-33)46(44,45)34-19-15-27(2)16-20-34/h7-20,22-23,35H,5-6,21,24-26H2,1-4H3,(H,39,43)/t35-/m1/s1
InChIKeyNAPGUNCSFBQHCP-PGUFJCEWSA-N
MW704.73 g/mol
LogP7.13
Rot. Bonds14

About (2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100665091) has the molecular formula C37H42BrN3O4S and a molecular weight of 704.73 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100665091
Molecular FormulaC37H42BrN3O4S
Molecular Weight704.73 g/mol
Exact Mass703.21
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C37H42BrN3O4S/c1-5-6-21-39-37(43)35(24-30-11-8-7-9-12-30)40(25-31-13-10-14-32(38)23-31)36(42)26-41(33-18-17-28(3)29(4)22-33)46(44,45)34-19-15-27(2)16-20-34/h7-20,22-23,35H,5-6,21,24-26H2,1-4H3,(H,39,43)/t35-/m1/s1
InChIKeyNAPGUNCSFBQHCP-PGUFJCEWSA-N
XLogP7.13
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.73
LogP ≤ 57.13
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-[(3-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133232478
(2R)-2-[(3-bromophenyl)methyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100665545
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100593046
2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132644698
2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 133151823
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100619705
(2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100665511
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100664922
2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192841
2-[(3-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133232482
(2S)-N-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100690810
2-[(4-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132646613

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100665091) is (2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is NAPGUNCSFBQHCP-PGUFJCEWSA-N. The full InChI is InChI=1S/C37H42BrN3O4S/c1-5-6-21-39-37(43)35(24-30-11-8-7-9-12-30)40(25-31-13-10-14-32(38)23-31)36(42)26-41(33-18-17-28(3)29(4)22-33)46(44,45)34-19-15-27(2)16-20-34/h7-20,22-23,35H,5-6,21,24-26H2,1-4H3,(H,39,43)/t35-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?
(2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 704.73 g/mol, XLogP of 7.13, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100665091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).