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

C29H40N4O3S — CID 67317595

IUPAC3-[2-[cyclohexyl-[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)C1CCCCC1)c1ccccc1
InChIInChI=1S/C29H40N4O3S/c1-21(22-8-4-2-5-9-22)20-32(16-15-26(30)35)18-19-33(24-10-6-3-7-11-24)17-14-23-12-13-25(34)27-28(23)37-29(36)31-27/h2,4-5,8-9,12-13,21,24,34H,3,6-7,10-11,14-20H2,1H3,(H2,30,35)(H,31,36)/t21-/m1/s1
InChIKeyOXCBMWSDCCIVDB-OAQYLSRUSA-N
MW524.73 g/mol
LogP4.45
Rot. Bonds13

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

3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide (PubChem CID 67317595) has the molecular formula C29H40N4O3S and a molecular weight of 524.73 g/mol. Its IUPAC name is 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide.

Molecular Properties

Compound Name3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide
PubChem CID67317595
Molecular FormulaC29H40N4O3S
Molecular Weight524.73 g/mol
Exact Mass524.28
IUPAC Name3-[2-[cyclohexyl-[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)C1CCCCC1)c1ccccc1
InChIInChI=1S/C29H40N4O3S/c1-21(22-8-4-2-5-9-22)20-32(16-15-26(30)35)18-19-33(24-10-6-3-7-11-24)17-14-23-12-13-25(34)27-28(23)37-29(36)31-27/h2,4-5,8-9,12-13,21,24,34H,3,6-7,10-11,14-20H2,1H3,(H2,30,35)(H,31,36)/t21-/m1/s1
InChIKeyOXCBMWSDCCIVDB-OAQYLSRUSA-N
XLogP4.45
TPSA102.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.73
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclohexyl-[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-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide (CID 67317595) is 3-[2-[cyclohexyl-[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-[cyclohexyl-[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-[cyclohexyl-[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)C1CCCCC1)c1ccccc1.
What is the InChIKey of 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide?
The InChIKey is OXCBMWSDCCIVDB-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H40N4O3S/c1-21(22-8-4-2-5-9-22)20-32(16-15-26(30)35)18-19-33(24-10-6-3-7-11-24)17-14-23-12-13-25(34)27-28(23)37-29(36)31-27/h2,4-5,8-9,12-13,21,24,34H,3,6-7,10-11,14-20H2,1H3,(H2,30,35)(H,31,36)/t21-/m1/s1.
What are the key properties of 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide?
3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide has a molecular weight of 524.73 g/mol, XLogP of 4.45, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2S)-2-phenylpropyl]amino]propanamide is sourced from PubChem (CID 67317595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).