(2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C52H69Cl2N9O7Si2 — CID 87195981

IUPAC(2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3nc(Cl)ccc3c2)cn1COCC[Si](C)(C)C)C(C)C.C[Si](C)(C)CCOCn1cc(-c2ccc3nc(Cl)ccc3c2)nc1[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C29H40ClN5O4Si.C23H29ClN4O3Si/c1-19(2)26(33-29(37)38-3)28(36)35-13-7-8-24(35)27-32-23(17-34(27)18-39-14-15-40(4,5)6)21-9-11-22-20(16-21)10-12-25(30)31-22;1-32(2,3)12-11-31-15-27-14-19(26-22(27)20-5-4-10-28(20)23(29)30)17-6-8-18-16(13-17)7-9-21(24)25-18/h9-12,16-17,19,24,26H,7-8,13-15,18H2,1-6H3,(H,33,37);6-9,13-14,20H,4-5,10-12,15H2,1-3H3,(H,29,30)/t24-,26-;20-/m00/s1
InChIKeyWRXPJTNKIJLCBM-QMRRUMASSA-N
MW1059.26 g/mol
LogP11.99
Rot. Bonds17

About (2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

(2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 87195981) has the molecular formula C52H69Cl2N9O7Si2 and a molecular weight of 1059.26 g/mol. Its IUPAC name is (2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name(2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID87195981
Molecular FormulaC52H69Cl2N9O7Si2
Molecular Weight1059.26 g/mol
Exact Mass1057.42
IUPAC Name(2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3nc(Cl)ccc3c2)cn1COCC[Si](C)(C)C)C(C)C.C[Si](C)(C)CCOCn1cc(-c2ccc3nc(Cl)ccc3c2)nc1[C@@H]1CCCN1C(=O)O
InChIInChI=1S/C29H40ClN5O4Si.C23H29ClN4O3Si/c1-19(2)26(33-29(37)38-3)28(36)35-13-7-8-24(35)27-32-23(17-34(27)18-39-14-15-40(4,5)6)21-9-11-22-20(16-21)10-12-25(30)31-22;1-32(2,3)12-11-31-15-27-14-19(26-22(27)20-5-4-10-28(20)23(29)30)17-6-8-18-16(13-17)7-9-21(24)25-18/h9-12,16-17,19,24,26H,7-8,13-15,18H2,1-6H3,(H,33,37);6-9,13-14,20H,4-5,10-12,15H2,1-3H3,(H,29,30)/t24-,26-;20-/m00/s1
InChIKeyWRXPJTNKIJLCBM-QMRRUMASSA-N
XLogP11.99
TPSA179.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.26
LogP ≤ 511.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(2S)-1-[2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 87306461
tert-butyl (3S)-4-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[4-[4-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]phenyl]ethynyl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperazine-1-carboxylate
CID 59611062
methyl N-[(2S)-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-benzoxazol-6-yl]phenyl]-1,3-benzoxazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 56646577
methyl N-[(2S)-1-[(2R)-2-[5-[2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]quinolin-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 85470910
[1-[(2S)-2-[6-[7-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 135314873
CID 88938284
CID 88938284
[(2S)-1-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]quinolin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 66989774
methyl N-[1-[2-[5-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]acridin-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 75288503
methyl N-[(2S)-1-[2-[6-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86576711
methyl N-[(2S)-3-methyl-1-[(2S)-2-[6-[4-[2-[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]-1,3-benzothiazol-6-yl]phenyl]-1,3-benzothiazol-2-yl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58566213
[(2S)-1-[(2S)-2-[6-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 66982090
methyl N-[(1R)-2-[(2S)-2-[6-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67949565

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of (2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 87195981) is (2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for (2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for (2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccc3nc(Cl)ccc3c2)cn1COCC[Si](C)(C)C)C(C)C.C[Si](C)(C)CCOCn1cc(-c2ccc3nc(Cl)ccc3c2)nc1[C@@H]1CCCN1C(=O)O.
What is the InChIKey of (2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is WRXPJTNKIJLCBM-QMRRUMASSA-N. The full InChI is InChI=1S/C29H40ClN5O4Si.C23H29ClN4O3Si/c1-19(2)26(33-29(37)38-3)28(36)35-13-7-8-24(35)27-32-23(17-34(27)18-39-14-15-40(4,5)6)21-9-11-22-20(16-21)10-12-25(30)31-22;1-32(2,3)12-11-31-15-27-14-19(26-22(27)20-5-4-10-28(20)23(29)30)17-6-8-18-16(13-17)7-9-21(24)25-18/h9-12,16-17,19,24,26H,7-8,13-15,18H2,1-6H3,(H,33,37);6-9,13-14,20H,4-5,10-12,15H2,1-3H3,(H,29,30)/t24-,26-;20-/m00/s1.
What are the key properties of (2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
(2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 1059.26 g/mol, XLogP of 11.99, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid;methyl N-[(2S)-1-[(2S)-2-[4-(2-chloroquinolin-6-yl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 87195981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).