(2S)-2-[(3-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butylpropanamide

C24H28BrN3O5S — CID 100571308

IUPAC(2S)-2-[(3-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H28BrN3O5S/c1-3-4-13-26-23(30)17(2)27(16-18-8-7-9-19(25)15-18)22(29)12-14-28-24(31)20-10-5-6-11-21(20)34(28,32)33/h5-11,15,17H,3-4,12-14,16H2,1-2H3,(H,26,30)/t17-/m0/s1
InChIKeyUCVBYVZURHSNKA-KRWDZBQOSA-N
MW550.48 g/mol
LogP3.32
Rot. Bonds10

About (2S)-2-[(3-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butylpropanamide (PubChem CID 100571308) has the molecular formula C24H28BrN3O5S and a molecular weight of 550.48 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butylpropanamide
PubChem CID100571308
Molecular FormulaC24H28BrN3O5S
Molecular Weight550.48 g/mol
Exact Mass549.09
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H28BrN3O5S/c1-3-4-13-26-23(30)17(2)27(16-18-8-7-9-19(25)15-18)22(29)12-14-28-24(31)20-10-5-6-11-21(20)34(28,32)33/h5-11,15,17H,3-4,12-14,16H2,1-2H3,(H,26,30)/t17-/m0/s1
InChIKeyUCVBYVZURHSNKA-KRWDZBQOSA-N
XLogP3.32
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100571147
N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 132943382
(2R)-2-[(3-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100667961
(2R)-2-[(4-bromophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-butylpropanamide
CID 100576076
(2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100584639
N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 132618270
N-[(3-bromophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 133173169
N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100717978
(2R)-N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 100590534
(2R)-2-[(3-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylpropanamide
CID 100553087
(2S)-2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propan-2-ylpropanamide
CID 100668570
N-benzyl-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100646044

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butylpropanamide (CID 100571308) is (2S)-2-[(3-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butylpropanamide?
The InChIKey is UCVBYVZURHSNKA-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28BrN3O5S/c1-3-4-13-26-23(30)17(2)27(16-18-8-7-9-19(25)15-18)22(29)12-14-28-24(31)20-10-5-6-11-21(20)34(28,32)33/h5-11,15,17H,3-4,12-14,16H2,1-2H3,(H,26,30)/t17-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butylpropanamide has a molecular weight of 550.48 g/mol, XLogP of 3.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100571308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).