3-[2-[2,2-dimethylpropyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide

C28H40N4O3S — CID 67319905

IUPAC3-[2-[2,2-dimethylpropyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide
SMILESC[C@H](CN(CCC(N)=O)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)CC(C)(C)C)c1ccccc1
InChIInChI=1S/C28H40N4O3S/c1-20(21-8-6-5-7-9-21)18-31(15-13-24(29)34)16-17-32(19-28(2,3)4)14-12-22-10-11-23(33)25-26(22)36-27(35)30-25/h5-11,20,33H,12-19H2,1-4H3,(H2,29,34)(H,30,35)/t20-/m1/s1
InChIKeyQALDQUGTUGUFRD-HXUWFJFHSA-N
MW512.72 g/mol
LogP4.17
Rot. Bonds13

About 3-[2-[2,2-dimethylpropyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide

3-[2-[2,2-dimethylpropyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide (PubChem CID 67319905) has the molecular formula C28H40N4O3S and a molecular weight of 512.72 g/mol. Its IUPAC name is 3-[2-[2,2-dimethylpropyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide.

Molecular Properties

Compound Name3-[2-[2,2-dimethylpropyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide
PubChem CID67319905
Molecular FormulaC28H40N4O3S
Molecular Weight512.72 g/mol
Exact Mass512.28
IUPAC Name3-[2-[2,2-dimethylpropyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide
SMILESC[C@H](CN(CCC(N)=O)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)CC(C)(C)C)c1ccccc1
InChIInChI=1S/C28H40N4O3S/c1-20(21-8-6-5-7-9-21)18-31(15-13-24(29)34)16-17-32(19-28(2,3)4)14-12-22-10-11-23(33)25-26(22)36-27(35)30-25/h5-11,20,33H,12-19H2,1-4H3,(H2,29,34)(H,30,35)/t20-/m1/s1
InChIKeyQALDQUGTUGUFRD-HXUWFJFHSA-N
XLogP4.17
TPSA102.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.72
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,2-dimethylpropyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide?
The IUPAC name of 3-[2-[2,2-dimethylpropyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide (CID 67319905) is 3-[2-[2,2-dimethylpropyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide.
What is the SMILES notation for 3-[2-[2,2-dimethylpropyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide?
The canonical SMILES for 3-[2-[2,2-dimethylpropyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide is C[C@H](CN(CCC(N)=O)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)CC(C)(C)C)c1ccccc1.
What is the InChIKey of 3-[2-[2,2-dimethylpropyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide?
The InChIKey is QALDQUGTUGUFRD-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H40N4O3S/c1-20(21-8-6-5-7-9-21)18-31(15-13-24(29)34)16-17-32(19-28(2,3)4)14-12-22-10-11-23(33)25-26(22)36-27(35)30-25/h5-11,20,33H,12-19H2,1-4H3,(H2,29,34)(H,30,35)/t20-/m1/s1.
What are the key properties of 3-[2-[2,2-dimethylpropyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide?
3-[2-[2,2-dimethylpropyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide has a molecular weight of 512.72 g/mol, XLogP of 4.17, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,2-dimethylpropyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide is sourced from PubChem (CID 67319905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).