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

C24H29N3O5S — CID 100733111

IUPAC(2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propan-2-ylbutanamide
SMILESCC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H29N3O5S/c1-4-20(23(29)25-17(2)3)26(16-18-10-6-5-7-11-18)22(28)14-15-27-24(30)19-12-8-9-13-21(19)33(27,31)32/h5-13,17,20H,4,14-16H2,1-3H3,(H,25,29)/t20-/m1/s1
InChIKeyWOMDKBLZNQGQKH-HXUWFJFHSA-N
MW471.58 g/mol
LogP2.55
Rot. Bonds9

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

(2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propan-2-ylbutanamide (PubChem CID 100733111) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is (2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propan-2-ylbutanamide
PubChem CID100733111
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC Name(2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propan-2-ylbutanamide
SMILESCC[C@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C24H29N3O5S/c1-4-20(23(29)25-17(2)3)26(16-18-10-6-5-7-11-18)22(28)14-15-27-24(30)19-12-8-9-13-21(19)33(27,31)32/h5-13,17,20H,4,14-16H2,1-3H3,(H,25,29)/t20-/m1/s1
InChIKeyWOMDKBLZNQGQKH-HXUWFJFHSA-N
XLogP2.55
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylbutanamide
CID 100527698
(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
(2R)-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100539141
(2R)-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100544823
(2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-butyl-3-phenylpropanamide
CID 100584639
N-benzyl-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100522065
(2R)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]butanamide
CID 100741666
2-[(4-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenyl-N-propylpropanamide
CID 132626445
2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide
CID 132617244
N-[(4-methylphenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100668399
(2R)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]propanamide
CID 100565500

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-propan-2-ylbutanamide?
The IUPAC name of (2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propan-2-ylbutanamide (CID 100733111) is (2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propan-2-ylbutanamide is CC[C@H](C(=O)NC(C)C)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-propan-2-ylbutanamide?
The InChIKey is WOMDKBLZNQGQKH-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-4-20(23(29)25-17(2)3)26(16-18-10-6-5-7-11-18)22(28)14-15-27-24(30)19-12-8-9-13-21(19)33(27,31)32/h5-13,17,20H,4,14-16H2,1-3H3,(H,25,29)/t20-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propan-2-ylbutanamide?
(2R)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 471.58 g/mol, XLogP of 2.55, 9 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-propan-2-ylbutanamide is sourced from PubChem (CID 100733111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).