(2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide

C37H42BrN3O5S2 — CID 125092387

IUPAC(2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)CC)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C37H42BrN3O5S2/c1-5-27(3)39-37(43)34(24-28-13-8-7-9-14-28)40(25-29-15-12-16-30(38)23-29)36(42)26-41(33-17-10-11-18-35(33)46-6-2)48(44,45)32-21-19-31(47-4)20-22-32/h7-23,27,34H,5-6,24-26H2,1-4H3,(H,39,43)/t27-,34+/m0/s1
InChIKeyANMNBTGHSWYZNA-NDOVKIIASA-N
MW752.80 g/mol
LogP7.32
Rot. Bonds16

About (2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (PubChem CID 125092387) has the molecular formula C37H42BrN3O5S2 and a molecular weight of 752.80 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
PubChem CID125092387
Molecular FormulaC37H42BrN3O5S2
Molecular Weight752.80 g/mol
Exact Mass751.17
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)CC)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C37H42BrN3O5S2/c1-5-27(3)39-37(43)34(24-28-13-8-7-9-14-28)40(25-29-15-12-16-30(38)23-29)36(42)26-41(33-17-10-11-18-35(33)46-6-2)48(44,45)32-21-19-31(47-4)20-22-32/h7-23,27,34H,5-6,24-26H2,1-4H3,(H,39,43)/t27-,34+/m0/s1
InChIKeyANMNBTGHSWYZNA-NDOVKIIASA-N
XLogP7.32
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.80
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125066641
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125095387
(2S)-2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125082881
2-[benzyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 132749741
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 125050233
(2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125086517
(2S)-2-[(3-bromophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125110458
2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132647283
(2S)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125110792
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125092845
2-[(3-bromophenyl)methyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228490
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125068186

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (CID 125092387) is (2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@H](Cc1ccccc1)C(=O)N[C@@H](C)CC)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?
The InChIKey is ANMNBTGHSWYZNA-NDOVKIIASA-N. The full InChI is InChI=1S/C37H42BrN3O5S2/c1-5-27(3)39-37(43)34(24-28-13-8-7-9-14-28)40(25-29-15-12-16-30(38)23-29)36(42)26-41(33-17-10-11-18-35(33)46-6-2)48(44,45)32-21-19-31(47-4)20-22-32/h7-23,27,34H,5-6,24-26H2,1-4H3,(H,39,43)/t27-,34+/m0/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?
(2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide has a molecular weight of 752.80 g/mol, XLogP of 7.32, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 125092387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).