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

C31H35N3O5S — CID 100590534

IUPAC(2R)-N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C31H35N3O5S/c1-3-4-19-32-30(36)27(21-24-13-6-5-7-14-24)33(22-25-15-9-8-12-23(25)2)29(35)18-20-34-31(37)26-16-10-11-17-28(26)40(34,38)39/h5-17,27H,3-4,18-22H2,1-2H3,(H,32,36)/t27-/m1/s1
InChIKeyBPZFVLWJDCKIAK-HHHXNRCGSA-N
MW561.70 g/mol
LogP4.09
Rot. Bonds12

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

(2R)-N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide (PubChem CID 100590534) has the molecular formula C31H35N3O5S and a molecular weight of 561.70 g/mol. Its IUPAC name is (2R)-N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
PubChem CID100590534
Molecular FormulaC31H35N3O5S
Molecular Weight561.70 g/mol
Exact Mass561.23
IUPAC Name(2R)-N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
SMILESCCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C31H35N3O5S/c1-3-4-19-32-30(36)27(21-24-13-6-5-7-14-24)33(22-25-15-9-8-12-23(25)2)29(35)18-20-34-31(37)26-16-10-11-17-28(26)40(34,38)39/h5-17,27H,3-4,18-22H2,1-2H3,(H,32,36)/t27-/m1/s1
InChIKeyBPZFVLWJDCKIAK-HHHXNRCGSA-N
XLogP4.09
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.70
LogP ≤ 54.09
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)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100584639
N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide
CID 132947047
(2S)-N-butyl-2-[(2,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 100687468
2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenyl-N-propylpropanamide
CID 132626445
N-cyclopentyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 133263950
2-[(2-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide
CID 132679816
(2S)-N-butyl-2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100595131
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
(2S)-N-methyl-2-[(2-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100670399
(2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100590046
(2S)-N-butyl-2-[(2-methylphenyl)methyl-(3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 100585894
(2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100658104

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide?
The IUPAC name of (2R)-N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide (CID 100590534) is (2R)-N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2R)-N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (2R)-N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide?
The InChIKey is BPZFVLWJDCKIAK-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H35N3O5S/c1-3-4-19-32-30(36)27(21-24-13-6-5-7-14-24)33(22-25-15-9-8-12-23(25)2)29(35)18-20-34-31(37)26-16-10-11-17-28(26)40(34,38)39/h5-17,27H,3-4,18-22H2,1-2H3,(H,32,36)/t27-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide?
(2R)-N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide has a molecular weight of 561.70 g/mol, XLogP of 4.09, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 100590534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).