acetic acid;azane;2-bromo-1-(4-bromophenyl)ethanone;[2-(4-bromophenyl)-2-oxoethyl] (3R)-thiane-3-carboxylate;tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;tert-butyl 3-[5-[4-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;2-cyclopentyl-6-ethynyl-1H-benzimidazole;methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid

C138H164Br4N20O20S5 — CID 158192078

About acetic acid;azane;2-bromo-1-(4-bromophenyl)ethanone;[2-(4-bromophenyl)-2-oxoethyl] (3R)-thiane-3-carboxylate;tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;tert-butyl 3-[5-[4-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;2-cyclopentyl-6-ethynyl-1H-benzimidazole;methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid

acetic acid;azane;2-bromo-1-(4-bromophenyl)ethanone;[2-(4-bromophenyl)-2-oxoethyl] (3R)-thiane-3-carboxylate;tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;tert-butyl 3-[5-[4-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;2-cyclopentyl-6-ethynyl-1H-benzimidazole;methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid (PubChem CID 158192078) has the molecular formula C138H164Br4N20O20S5 and a molecular weight of 2902.90 g/mol. Its IUPAC name is acetic acid;azane;2-bromo-1-(4-bromophenyl)ethanone;[2-(4-bromophenyl)-2-oxoethyl] (3R)-thiane-3-carboxylate;tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;tert-butyl 3-[5-[4-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;2-cyclopentyl-6-ethynyl-1H-benzimidazole;methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

• Compound Name: acetic acid;azane;2-bromo-1-(4-bromophenyl)ethanone;[2-(4-bromophenyl)-2-oxoethyl] (3R)-thiane-3-carboxylate;tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;tert-butyl 3-[5-[4-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;2-cyclopentyl-6-ethynyl-1H-benzimidazole;methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid
• PubChem CID: 158192078
• Molecular Formula: C138H164Br4N20O20S5
• Molecular Weight: 2902.90 g/mol
• Exact Mass: 2896.78
• IUPAC Name: acetic acid;azane;2-bromo-1-(4-bromophenyl)ethanone;[2-(4-bromophenyl)-2-oxoethyl] (3R)-thiane-3-carboxylate;tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;tert-butyl 3-[5-[4-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;2-cyclopentyl-6-ethynyl-1H-benzimidazole;methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid
• SMILES: C#Cc1ccc2nc(C3CCCC3)[nH]c2c1.CC(=O)O.CC(C)(C)OC(=O)N1CCSCC1c1ncc(-c2ccc(Br)cc2)[nH]1.CC(C)(C)OC(=O)N1CCSCC1c1ncc(-c2ccc(C#Cc3ccc4nc(C5CCCC5)[nH]c4c3)cc2)[nH]1.CC(C)(C)OC(=O)N1CCSC[C@H]1C(=O)O.COC(=O)NC(C(=O)N1CCSC[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C.N.O=C(CBr)c1ccc(Br)cc1.O=C(COC(=O)[C@H]1CCCSC1)c1ccc(Br)cc1
• InChI: InChI=1S/C40H48N8O6S.C32H35N5O2S.C18H22BrN3O2S.C14H15BrO3S.C14H14N2.C10H17NO4S.C8H6Br2O.C2H4O2.H3N/c1-23(2)33(45-39(51)53-5)37(49)47-17-7-8-31(47)36-42-28-16-13-26(20-29(28)43-36)10-9-25-11-14-27(15-12-25)30-21-41-35(44-30)32-22-55-19-18-48(32)38(50)34(24(3)4)46-40(52)54-6;1-32(2,3)39-31(38)37-16-17-40-20-28(37)30-33-19-27(36-30)23-13-10-21(11-14-23)8-9-22-12-15-25-26(18-22)35-29(34-25)24-6-4-5-7-24;1-18(2,3)24-17(23)22-8-9-25-11-15(22)16-20-10-14(21-16)12-4-6-13(19)7-5-12;15-12-5-3-10(4-6-12)13(16)8-18-14(17)11-2-1-7-19-9-11;1-2-10-7-8-12-13(9-10)16-14(15-12)11-5-3-4-6-11;1-10(2,3)15-9(14)11-4-5-16-6-7(11)8(12)13;9-5-8(11)6-1-3-7(10)4-2-6;1-2(3)4;/h11-16,20-21,23-24,31-34H,7-8,17-19,22H2,1-6H3,(H,41,44)(H,42,43)(H,45,51)(H,46,52);10-15,18-19,24,28H,4-7,16-17,20H2,1-3H3,(H,33,36)(H,34,35);4-7,10,15H,8-9,11H2,1-3H3,(H,20,21);3-6,11H,1-2,7-9H2;1,7-9,11H,3-6H2,(H,15,16);7H,4-6H2,1-3H3,(H,12,13);1-4H,5H2;1H3,(H,3,4);1H3/t31-,32-,33-,34?;;;11-;;7-;;;/m0..0.0.../s1
• InChIKey: PWPTWYCIOOERTD-DEEOZYLHSA-N
• XLogP: 28.52
• TPSA: 548.02 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2902.90
LogP ≤ 5	28.52
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;2-bromo-1-(4-bromophenyl)ethanone;[2-(4-bromophenyl)-2-oxoethyl] (3R)-thiane-3-carboxylate;tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;tert-butyl 3-[5-[4-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;2-cyclopentyl-6-ethynyl-1H-benzimidazole;methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid?

The IUPAC name of acetic acid;azane;2-bromo-1-(4-bromophenyl)ethanone;[2-(4-bromophenyl)-2-oxoethyl] (3R)-thiane-3-carboxylate;tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;tert-butyl 3-[5-[4-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;2-cyclopentyl-6-ethynyl-1H-benzimidazole;methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid (CID 158192078) is acetic acid;azane;2-bromo-1-(4-bromophenyl)ethanone;[2-(4-bromophenyl)-2-oxoethyl] (3R)-thiane-3-carboxylate;tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;tert-butyl 3-[5-[4-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;2-cyclopentyl-6-ethynyl-1H-benzimidazole;methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid.

What is the SMILES notation for acetic acid;azane;2-bromo-1-(4-bromophenyl)ethanone;[2-(4-bromophenyl)-2-oxoethyl] (3R)-thiane-3-carboxylate;tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;tert-butyl 3-[5-[4-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;2-cyclopentyl-6-ethynyl-1H-benzimidazole;methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid?

The canonical SMILES for acetic acid;azane;2-bromo-1-(4-bromophenyl)ethanone;[2-(4-bromophenyl)-2-oxoethyl] (3R)-thiane-3-carboxylate;tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;tert-butyl 3-[5-[4-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;2-cyclopentyl-6-ethynyl-1H-benzimidazole;methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid is C#Cc1ccc2nc(C3CCCC3)[nH]c2c1.CC(=O)O.CC(C)(C)OC(=O)N1CCSCC1c1ncc(-c2ccc(Br)cc2)[nH]1.CC(C)(C)OC(=O)N1CCSCC1c1ncc(-c2ccc(C#Cc3ccc4nc(C5CCCC5)[nH]c4c3)cc2)[nH]1.CC(C)(C)OC(=O)N1CCSC[C@H]1C(=O)O.COC(=O)NC(C(=O)N1CCSC[C@H]1c1ncc(-c2ccc(C#Cc3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2)[nH]1)C(C)C.N.O=C(CBr)c1ccc(Br)cc1.O=C(COC(=O)[C@H]1CCCSC1)c1ccc(Br)cc1.

What is the InChIKey of acetic acid;azane;2-bromo-1-(4-bromophenyl)ethanone;[2-(4-bromophenyl)-2-oxoethyl] (3R)-thiane-3-carboxylate;tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;tert-butyl 3-[5-[4-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;2-cyclopentyl-6-ethynyl-1H-benzimidazole;methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid?

The InChIKey is PWPTWYCIOOERTD-DEEOZYLHSA-N. The full InChI is InChI=1S/C40H48N8O6S.C32H35N5O2S.C18H22BrN3O2S.C14H15BrO3S.C14H14N2.C10H17NO4S.C8H6Br2O.C2H4O2.H3N/c1-23(2)33(45-39(51)53-5)37(49)47-17-7-8-31(47)36-42-28-16-13-26(20-29(28)43-36)10-9-25-11-14-27(15-12-25)30-21-41-35(44-30)32-22-55-19-18-48(32)38(50)34(24(3)4)46-40(52)54-6;1-32(2,3)39-31(38)37-16-17-40-20-28(37)30-33-19-27(36-30)23-13-10-21(11-14-23)8-9-22-12-15-25-26(18-22)35-29(34-25)24-6-4-5-7-24;1-18(2,3)24-17(23)22-8-9-25-11-15(22)16-20-10-14(21-16)12-4-6-13(19)7-5-12;15-12-5-3-10(4-6-12)13(16)8-18-14(17)11-2-1-7-19-9-11;1-2-10-7-8-12-13(9-10)16-14(15-12)11-5-3-4-6-11;1-10(2,3)15-9(14)11-4-5-16-6-7(11)8(12)13;9-5-8(11)6-1-3-7(10)4-2-6;1-2(3)4;/h11-16,20-21,23-24,31-34H,7-8,17-19,22H2,1-6H3,(H,41,44)(H,42,43)(H,45,51)(H,46,52);10-15,18-19,24,28H,4-7,16-17,20H2,1-3H3,(H,33,36)(H,34,35);4-7,10,15H,8-9,11H2,1-3H3,(H,20,21);3-6,11H,1-2,7-9H2;1,7-9,11H,3-6H2,(H,15,16);7H,4-6H2,1-3H3,(H,12,13);1-4H,5H2;1H3,(H,3,4);1H3/t31-,32-,33-,34?;;;11-;;7-;;;/m0..0.0.../s1.

What are the key properties of acetic acid;azane;2-bromo-1-(4-bromophenyl)ethanone;[2-(4-bromophenyl)-2-oxoethyl] (3R)-thiane-3-carboxylate;tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;tert-butyl 3-[5-[4-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;2-cyclopentyl-6-ethynyl-1H-benzimidazole;methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid?

acetic acid;azane;2-bromo-1-(4-bromophenyl)ethanone;[2-(4-bromophenyl)-2-oxoethyl] (3R)-thiane-3-carboxylate;tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;tert-butyl 3-[5-[4-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;2-cyclopentyl-6-ethynyl-1H-benzimidazole;methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid has a molecular weight of 2902.90 g/mol, XLogP of 28.52, 22 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;azane;2-bromo-1-(4-bromophenyl)ethanone;[2-(4-bromophenyl)-2-oxoethyl] (3R)-thiane-3-carboxylate;tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;tert-butyl 3-[5-[4-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholine-4-carboxylate;2-cyclopentyl-6-ethynyl-1H-benzimidazole;methyl N-[(2S)-1-[(3R)-3-[5-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]phenyl]-1H-imidazol-2-yl]thiomorpholin-4-yl]-3-methyl-1-oxobutan-2-yl]carbamate;(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 158192078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).