3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2R)-2-phenylpropyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid)

C33H42F6N4O7S — CID 87353977

IUPAC3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2R)-2-phenylpropyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@@H](CN(CCC(N)=O)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H40N4O3S.2C2HF3O2/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;2*3-2(4,5)1(6)7/h2,4-5,8-9,12-13,21,24,34H,3,6-7,10-11,14-20H2,1H3,(H2,30,35)(H,31,36);2*(H,6,7)/t21-;;/m0../s1
InChIKeyXJGXLOGHJBJWNW-FGJQBABTSA-N
MW752.78 g/mol
LogP5.72
Rot. Bonds13

About 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2R)-2-phenylpropyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid)

3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2R)-2-phenylpropyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87353977) has the molecular formula C33H42F6N4O7S and a molecular weight of 752.78 g/mol. Its IUPAC name is 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2R)-2-phenylpropyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2R)-2-phenylpropyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87353977
Molecular FormulaC33H42F6N4O7S
Molecular Weight752.78 g/mol
Exact Mass752.27
IUPAC Name3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2R)-2-phenylpropyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid)
SMILESC[C@@H](CN(CCC(N)=O)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H40N4O3S.2C2HF3O2/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;2*3-2(4,5)1(6)7/h2,4-5,8-9,12-13,21,24,34H,3,6-7,10-11,14-20H2,1H3,(H2,30,35)(H,31,36);2*(H,6,7)/t21-;;/m0../s1
InChIKeyXJGXLOGHJBJWNW-FGJQBABTSA-N
XLogP5.72
TPSA177.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.78
LogP ≤ 55.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2R)-2-phenylpropyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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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-[(2R)-2-phenylpropyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2R)-2-phenylpropyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 87353977) is 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2R)-2-phenylpropyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2R)-2-phenylpropyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2R)-2-phenylpropyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid) is C[C@@H](CN(CCC(N)=O)CCN(CCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2R)-2-phenylpropyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XJGXLOGHJBJWNW-FGJQBABTSA-N. The full InChI is InChI=1S/C29H40N4O3S.2C2HF3O2/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;2*3-2(4,5)1(6)7/h2,4-5,8-9,12-13,21,24,34H,3,6-7,10-11,14-20H2,1H3,(H2,30,35)(H,31,36);2*(H,6,7)/t21-;;/m0../s1.
What are the key properties of 3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2R)-2-phenylpropyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid)?
3-[2-[cyclohexyl-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethyl]amino]ethyl-[(2R)-2-phenylpropyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 752.78 g/mol, XLogP of 5.72, 13 rotatable bonds, 5 hydrogen bond donors, and 8 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-[(2R)-2-phenylpropyl]amino]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87353977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).