(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid

C37H42N4O6S — CID 10723133

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
SMILESCc1sc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C37H42N4O6S/c1-25-30(39-35(48-25)40-19-21-41(22-20-40)36(45)47-37(2,3)4)18-23-46-28-16-14-26(15-17-28)24-32(34(43)44)38-31-13-9-8-12-29(31)33(42)27-10-6-5-7-11-27/h5-17,32,38H,18-24H2,1-4H3,(H,43,44)/t32-/m0/s1
InChIKeyBONFKPKTJNBVIB-YTTGMZPUSA-N
MW670.83 g/mol
LogP6.47
Rot. Bonds12

About (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 10723133) has the molecular formula C37H42N4O6S and a molecular weight of 670.83 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
PubChem CID10723133
Molecular FormulaC37H42N4O6S
Molecular Weight670.83 g/mol
Exact Mass670.28
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
SMILESCc1sc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C37H42N4O6S/c1-25-30(39-35(48-25)40-19-21-41(22-20-40)36(45)47-37(2,3)4)18-23-46-28-16-14-26(15-17-28)24-32(34(43)44)38-31-13-9-8-12-29(31)33(42)27-10-6-5-7-11-27/h5-17,32,38H,18-24H2,1-4H3,(H,43,44)/t32-/m0/s1
InChIKeyBONFKPKTJNBVIB-YTTGMZPUSA-N
XLogP6.47
TPSA121.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.83
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10507132
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10626761
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-morpholin-4-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10698305
(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10460941
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperidin-1-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10554759
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-piperazin-1-yl-1,3-thiazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10674589
(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10746810
(2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(dimethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10792302
(2S)-2-(2-benzoylanilino)-3-[4-[2-[2-(2-methoxyethylamino)-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10840584
(2S)-2-(2-benzoylanilino)-3-[4-[2-[2-[3-(dimethylamino)propylamino]-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
CID 11801489
(2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid
CID 10528951
methyl 2-[[2-[(1S)-1-(cyclohexanecarbonylamino)-2-(4-phenylmethoxyphenyl)ethyl]-1,3-thiazole-4-carbonyl]amino]benzoate
CID 73346398

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (CID 10723133) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid is Cc1sc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
The InChIKey is BONFKPKTJNBVIB-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H42N4O6S/c1-25-30(39-35(48-25)40-19-21-41(22-20-40)36(45)47-37(2,3)4)18-23-46-28-16-14-26(15-17-28)24-32(34(43)44)38-31-13-9-8-12-29(31)33(42)27-10-6-5-7-11-27/h5-17,32,38H,18-24H2,1-4H3,(H,43,44)/t32-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 670.83 g/mol, XLogP of 6.47, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-[5-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10723133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).