(2R)-2-[(3-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide

C26H33N3O5S — CID 100555646

IUPAC(2R)-2-[(3-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C26H33N3O5S/c1-4-15-27-25(31)22(5-2)28(18-20-11-8-10-19(3)17-20)24(30)14-9-16-29-26(32)21-12-6-7-13-23(21)35(29,33)34/h6-8,10-13,17,22H,4-5,9,14-16,18H2,1-3H3,(H,27,31)/t22-/m1/s1
InChIKeyQVPYCYMUCIHGRU-JOCHJYFZSA-N
MW499.63 g/mol
LogP3.25
Rot. Bonds11

About (2R)-2-[(3-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide

(2R)-2-[(3-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide (PubChem CID 100555646) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is (2R)-2-[(3-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(3-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide
PubChem CID100555646
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Name(2R)-2-[(3-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C26H33N3O5S/c1-4-15-27-25(31)22(5-2)28(18-20-11-8-10-19(3)17-20)24(30)14-9-16-29-26(32)21-12-6-7-13-23(21)35(29,33)34/h6-8,10-13,17,22H,4-5,9,14-16,18H2,1-3H3,(H,27,31)/t22-/m1/s1
InChIKeyQVPYCYMUCIHGRU-JOCHJYFZSA-N
XLogP3.25
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-propylbutanamide
CID 132943376
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
2-[(2-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide
CID 132679816
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-[(2,6-dichlorophenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide
CID 100602688
2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propylbutanamide
CID 132686298
N-tert-butyl-2-[(4-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]butanamide
CID 132729187
2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propylbutanamide
CID 132680824
2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenyl-N-propylpropanamide
CID 132626445
N-butyl-2-[(2-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide
CID 132947047
4-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-[(3-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132681054
(2S)-N-butyl-2-[(3-methylphenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 100595131

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[(3-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide (CID 100555646) is (2R)-2-[(3-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[(3-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[(3-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1cccc(C)c1)C(=O)CCCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (2R)-2-[(3-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide?
The InChIKey is QVPYCYMUCIHGRU-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-4-15-27-25(31)22(5-2)28(18-20-11-8-10-19(3)17-20)24(30)14-9-16-29-26(32)21-12-6-7-13-23(21)35(29,33)34/h6-8,10-13,17,22H,4-5,9,14-16,18H2,1-3H3,(H,27,31)/t22-/m1/s1.
What are the key properties of (2R)-2-[(3-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide?
(2R)-2-[(3-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide has a molecular weight of 499.63 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-methylphenyl)methyl-[4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanoyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100555646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).