(2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butyl-3-phenylpropanamide

C30H33N3O5S — CID 100584639

IUPAC(2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C30H33N3O5S/c1-2-3-19-31-29(35)26(21-23-12-6-4-7-13-23)32(22-24-14-8-5-9-15-24)28(34)18-20-33-30(36)25-16-10-11-17-27(25)39(33,37)38/h4-17,26H,2-3,18-22H2,1H3,(H,31,35)/t26-/m1/s1
InChIKeyVGZWMZJTXDVQTE-AREMUKBSSA-N
MW547.68 g/mol
LogP3.78
Rot. Bonds12

About (2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butyl-3-phenylpropanamide

(2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100584639) has the molecular formula C30H33N3O5S and a molecular weight of 547.68 g/mol. Its IUPAC name is (2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butyl-3-phenylpropanamide
PubChem CID100584639
Molecular FormulaC30H33N3O5S
Molecular Weight547.68 g/mol
Exact Mass547.21
IUPAC Name(2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butyl-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C30H33N3O5S/c1-2-3-19-31-29(35)26(21-23-12-6-4-7-13-23)32(22-24-14-8-5-9-15-24)28(34)18-20-33-30(36)25-16-10-11-17-27(25)39(33,37)38/h4-17,26H,2-3,18-22H2,1H3,(H,31,35)/t26-/m1/s1
InChIKeyVGZWMZJTXDVQTE-AREMUKBSSA-N
XLogP3.78
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 53.78
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

(2R)-N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 100590534
2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenyl-N-propylpropanamide
CID 132626445
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 100687468
(2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100658104
(2S)-N-butyl-2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100595131
2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175852
N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide
CID 132947047
N-[1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-methylphenyl)methyl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 132626447
(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-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propan-2-ylbutanamide
CID 100733111
N-[(4-bromophenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 133173512
(2S)-2-[(3-bromophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butylpropanamide
CID 100571308

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butyl-3-phenylpropanamide (CID 100584639) is (2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butyl-3-phenylpropanamide?
The InChIKey is VGZWMZJTXDVQTE-AREMUKBSSA-N. The full InChI is InChI=1S/C30H33N3O5S/c1-2-3-19-31-29(35)26(21-23-12-6-4-7-13-23)32(22-24-14-8-5-9-15-24)28(34)18-20-33-30(36)25-16-10-11-17-27(25)39(33,37)38/h4-17,26H,2-3,18-22H2,1H3,(H,31,35)/t26-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butyl-3-phenylpropanamide?
(2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 547.68 g/mol, XLogP of 3.78, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100584639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).