2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

C30H36BrN3O4S — CID 133259210

IUPAC2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36BrN3O4S/c1-5-23(3)32-30(36)28(19-24-9-7-6-8-10-24)34(20-25-13-15-26(31)16-14-25)29(35)21-33(4)39(37,38)27-17-11-22(2)12-18-27/h6-18,23,28H,5,19-21H2,1-4H3,(H,32,36)
InChIKeyFVHXFJHYRURDRL-UHFFFAOYSA-N
MW614.61 g/mol
LogP4.93
Rot. Bonds12

About 2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (PubChem CID 133259210) has the molecular formula C30H36BrN3O4S and a molecular weight of 614.61 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
PubChem CID133259210
Molecular FormulaC30H36BrN3O4S
Molecular Weight614.61 g/mol
Exact Mass613.16
IUPAC Name2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
SMILESCCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36BrN3O4S/c1-5-23(3)32-30(36)28(19-24-9-7-6-8-10-24)34(20-25-13-15-26(31)16-14-25)29(35)21-33(4)39(37,38)27-17-11-22(2)12-18-27/h6-18,23,28H,5,19-21H2,1-4H3,(H,32,36)
InChIKeyFVHXFJHYRURDRL-UHFFFAOYSA-N
XLogP4.93
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.61
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108475
(2R)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100650168
2-[(4-bromophenyl)methyl-[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133259030
(2S)-2-[(4-bromophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125102079
2-[[2-[N-(benzenesulfonyl)-4-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228783
(2S)-2-[(4-bromophenyl)methyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125111870
(2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125112591
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125109605
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125107460
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125101084
N-butan-2-yl-2-[(3-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-3-phenylpropanamide
CID 133153627
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228785

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide (CID 133259210) is 2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is CCC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
The InChIKey is FVHXFJHYRURDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrN3O4S/c1-5-23(3)32-30(36)28(19-24-9-7-6-8-10-24)34(20-25-13-15-26(31)16-14-25)29(35)21-33(4)39(37,38)27-17-11-22(2)12-18-27/h6-18,23,28H,5,19-21H2,1-4H3,(H,32,36).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide?
2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide has a molecular weight of 614.61 g/mol, XLogP of 4.93, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-butan-2-yl-3-phenylpropanamide is sourced from PubChem (CID 133259210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).