(2R)-2-[(3-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylpropanamide

C26H30ClN3O5S — CID 100553087

IUPAC(2R)-2-[(3-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C26H30ClN3O5S/c1-18(25(32)28-21-10-3-2-4-11-21)29(17-19-8-7-9-20(27)16-19)24(31)14-15-30-26(33)22-12-5-6-13-23(22)36(30,34)35/h5-9,12-13,16,18,21H,2-4,10-11,14-15,17H2,1H3,(H,28,32)/t18-/m1/s1
InChIKeyZJAKVFALEZVQMJ-GOSISDBHSA-N
MW532.06 g/mol
LogP3.74
Rot. Bonds8

About (2R)-2-[(3-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylpropanamide

(2R)-2-[(3-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylpropanamide (PubChem CID 100553087) has the molecular formula C26H30ClN3O5S and a molecular weight of 532.06 g/mol. Its IUPAC name is (2R)-2-[(3-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylpropanamide
PubChem CID100553087
Molecular FormulaC26H30ClN3O5S
Molecular Weight532.06 g/mol
Exact Mass531.16
IUPAC Name(2R)-2-[(3-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylpropanamide
SMILESC[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C26H30ClN3O5S/c1-18(25(32)28-21-10-3-2-4-11-21)29(17-19-8-7-9-20(27)16-19)24(31)14-15-30-26(33)22-12-5-6-13-23(22)36(30,34)35/h5-9,12-13,16,18,21H,2-4,10-11,14-15,17H2,1H3,(H,28,32)/t18-/m1/s1
InChIKeyZJAKVFALEZVQMJ-GOSISDBHSA-N
XLogP3.74
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.06
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide
CID 132617244
2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide
CID 132621835
N-[(3-chlorophenyl)methyl]-N-[1-(cyclopentylamino)-1-oxo-3-phenylpropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 133248115
(2S)-N-cyclohexyl-2-[(3-methylphenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 100585191
(2S)-2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylbutanamide
CID 100527698
N-[(3-chlorophenyl)methyl]-N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 132618270
2-[benzyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175852
2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentylpropanamide
CID 132619896
N-[(3-chlorophenyl)methyl]-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]-4-(1,1,3-trioxo-1,2-benzothiazol-2-yl)butanamide
CID 100717978
(2R)-2-[(3-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100501649
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-3-phenylpropanamide
CID 133251532
(2S)-2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(3-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100552589

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[(3-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylpropanamide (CID 100553087) is (2R)-2-[(3-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[(3-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[(3-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylpropanamide is C[C@H](C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (2R)-2-[(3-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylpropanamide?
The InChIKey is ZJAKVFALEZVQMJ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H30ClN3O5S/c1-18(25(32)28-21-10-3-2-4-11-21)29(17-19-8-7-9-20(27)16-19)24(31)14-15-30-26(33)22-12-5-6-13-23(22)36(30,34)35/h5-9,12-13,16,18,21H,2-4,10-11,14-15,17H2,1H3,(H,28,32)/t18-/m1/s1.
What are the key properties of (2R)-2-[(3-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylpropanamide?
(2R)-2-[(3-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylpropanamide has a molecular weight of 532.06 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100553087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).