(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C30H36BrN3O6S — CID 100519610

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C30H36BrN3O6S/c1-21(2)32-30(36)27(17-22-10-7-6-8-11-22)33(19-23-12-9-13-24(31)16-23)29(35)20-34(41(5,37)38)26-18-25(39-3)14-15-28(26)40-4/h6-16,18,21,27H,17,19-20H2,1-5H3,(H,32,36)/t27-/m0/s1
InChIKeyXIFUZNLEQNANLJ-MHZLTWQESA-N
MW646.60 g/mol
LogP4.40
Rot. Bonds13

About (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100519610) has the molecular formula C30H36BrN3O6S and a molecular weight of 646.60 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100519610
Molecular FormulaC30H36BrN3O6S
Molecular Weight646.60 g/mol
Exact Mass645.15
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCOc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1
InChIInChI=1S/C30H36BrN3O6S/c1-21(2)32-30(36)27(17-22-10-7-6-8-11-22)33(19-23-12-9-13-24(31)16-23)29(35)20-34(41(5,37)38)26-18-25(39-3)14-15-28(26)40-4/h6-16,18,21,27H,17,19-20H2,1-5H3,(H,32,36)/t27-/m0/s1
InChIKeyXIFUZNLEQNANLJ-MHZLTWQESA-N
XLogP4.40
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.60
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125068259
2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257410
(2R)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125064371
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125099450
(2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100519562
2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133228546
2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154298
(2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125082815
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257336
2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257416
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132646063
(2R)-2-[(3-chlorophenyl)methyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125066615

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100519610) is (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)c1.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is XIFUZNLEQNANLJ-MHZLTWQESA-N. The full InChI is InChI=1S/C30H36BrN3O6S/c1-21(2)32-30(36)27(17-22-10-7-6-8-11-22)33(19-23-12-9-13-24(31)16-23)29(35)20-34(41(5,37)38)26-18-25(39-3)14-15-28(26)40-4/h6-16,18,21,27H,17,19-20H2,1-5H3,(H,32,36)/t27-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 646.60 g/mol, XLogP of 4.40, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100519610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).