(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C24H31Br2N3O4S — CID 100728266

IUPAC(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1cc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C24H31Br2N3O4S/c1-16(2)13-27-24(31)18(4)28(14-19-7-6-8-20(25)12-19)23(30)15-29(34(5,32)33)21-9-10-22(26)17(3)11-21/h6-12,16,18H,13-15H2,1-5H3,(H,27,31)/t18-/m0/s1
InChIKeyVNRILJCXEDODOB-SFHVURJKSA-N
MW617.40 g/mol
LogP4.48
Rot. Bonds10

About (2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100728266) has the molecular formula C24H31Br2N3O4S and a molecular weight of 617.40 g/mol. Its IUPAC name is (2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100728266
Molecular FormulaC24H31Br2N3O4S
Molecular Weight617.40 g/mol
Exact Mass615.04
IUPAC Name(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1cc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)ccc1Br
InChIInChI=1S/C24H31Br2N3O4S/c1-16(2)13-27-24(31)18(4)28(14-19-7-6-8-20(25)12-19)23(30)15-29(34(5,32)33)21-9-10-22(26)17(3)11-21/h6-12,16,18H,13-15H2,1-5H3,(H,27,31)/t18-/m0/s1
InChIKeyVNRILJCXEDODOB-SFHVURJKSA-N
XLogP4.48
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.40
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100726897
2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211362
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125072870
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125068055
(2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100727212
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100727205
2-[(3-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211375
2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133211283
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100715177
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100727468
(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100733093
(2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100728414

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 100728266) is (2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is Cc1cc(N(CC(=O)N(Cc2cccc(Br)c2)[C@@H](C)C(=O)NCC(C)C)S(C)(=O)=O)ccc1Br.
What is the InChIKey of (2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is VNRILJCXEDODOB-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31Br2N3O4S/c1-16(2)13-27-24(31)18(4)28(14-19-7-6-8-20(25)12-19)23(30)15-29(34(5,32)33)21-9-10-22(26)17(3)11-21/h6-12,16,18H,13-15H2,1-5H3,(H,27,31)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 617.40 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100728266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).