(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C33H33Br2N3O4S — CID 100524060

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H33Br2N3O4S/c1-24(2)36-33(40)31(20-25-10-5-3-6-11-25)37(22-26-16-18-27(34)19-17-26)32(39)23-38(29-13-9-12-28(35)21-29)43(41,42)30-14-7-4-8-15-30/h3-19,21,24,31H,20,22-23H2,1-2H3,(H,36,40)/t31-/m1/s1
InChIKeyZENITHDJGQSNSG-WJOKGBTCSA-N
MW727.52 g/mol
LogP6.57
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100524060) has the molecular formula C33H33Br2N3O4S and a molecular weight of 727.52 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100524060
Molecular FormulaC33H33Br2N3O4S
Molecular Weight727.52 g/mol
Exact Mass725.06
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H33Br2N3O4S/c1-24(2)36-33(40)31(20-25-10-5-3-6-11-25)37(22-26-16-18-27(34)19-17-26)32(39)23-38(29-13-9-12-28(35)21-29)43(41,42)30-14-7-4-8-15-30/h3-19,21,24,31H,20,22-23H2,1-2H3,(H,36,40)/t31-/m1/s1
InChIKeyZENITHDJGQSNSG-WJOKGBTCSA-N
XLogP6.57
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.52
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100525125
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100518296
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257640
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100524407
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100518439
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-benzylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133211941
2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-benzylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195138
(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-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100526006
2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257643
2-[[2-[N-(benzenesulfonyl)-4-bromoanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195822
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192114

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100524060) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(Br)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is ZENITHDJGQSNSG-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H33Br2N3O4S/c1-24(2)36-33(40)31(20-25-10-5-3-6-11-25)37(22-26-16-18-27(34)19-17-26)32(39)23-38(29-13-9-12-28(35)21-29)43(41,42)30-14-7-4-8-15-30/h3-19,21,24,31H,20,22-23H2,1-2H3,(H,36,40)/t31-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 727.52 g/mol, XLogP of 6.57, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100524060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).