(2S)-2-amino-2-phenylacetamide;2-chloro-1H-benzimidazole;4-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)morpholine;(1R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxamide;bis(trans-methyl (1R,2R)-2-[4-(bromomethyl)phenyl]cyclohexane-1-carboxylate);trans-methyl (1R,2R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylate

C140H167Br2ClN22O15 — CID 161039377

About (2S)-2-amino-2-phenylacetamide;2-chloro-1H-benzimidazole;4-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)morpholine;(1R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxamide;bis(trans-methyl (1R,2R)-2-[4-(bromomethyl)phenyl]cyclohexane-1-carboxylate);trans-methyl (1R,2R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylate

(2S)-2-amino-2-phenylacetamide;2-chloro-1H-benzimidazole;4-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)morpholine;(1R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxamide;bis(trans-methyl (1R,2R)-2-[4-(bromomethyl)phenyl]cyclohexane-1-carboxylate);trans-methyl (1R,2R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylate (PubChem CID 161039377) has the molecular formula C140H167Br2ClN22O15 and a molecular weight of 2593.28 g/mol. Its IUPAC name is (2S)-2-amino-2-phenylacetamide;2-chloro-1H-benzimidazole;4-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)morpholine;(1R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxamide;bis(trans-methyl (1R,2R)-2-[4-(bromomethyl)phenyl]cyclohexane-1-carboxylate);trans-methyl (1R,2R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: (2S)-2-amino-2-phenylacetamide;2-chloro-1H-benzimidazole;4-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)morpholine;(1R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxamide;bis(trans-methyl (1R,2R)-2-[4-(bromomethyl)phenyl]cyclohexane-1-carboxylate);trans-methyl (1R,2R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylate
• PubChem CID: 161039377
• Molecular Formula: C140H167Br2ClN22O15
• Molecular Weight: 2593.28 g/mol
• Exact Mass: 2589.10
• IUPAC Name: (2S)-2-amino-2-phenylacetamide;2-chloro-1H-benzimidazole;4-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)morpholine;(1R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxamide;bis(trans-methyl (1R,2R)-2-[4-(bromomethyl)phenyl]cyclohexane-1-carboxylate);trans-methyl (1R,2R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylate
• SMILES: COC(=O)[C@@H]1CCCC[C@H]1c1ccc(CBr)cc1.COC(=O)[C@@H]1CCCC[C@H]1c1ccc(CBr)cc1.COC(=O)[C@@H]1CCCC[C@H]1c1ccc(Cn2c(CN3CCOCC3)nc3cccnc32)cc1.Clc1nc2ccccc2[nH]1.NC(=O)[C@@H](N)c1ccccc1.NC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1c1ccc(Cn2c(CN3CCOCC3)nc3cccnc32)cc1)c1ccccc1.O=C(O)[C@@H]1CCCCC1c1ccc(Cn2c(CN3CCOCC3)nc3cccnc32)cc1.c1cnc2nc(CN3CCOCC3)[nH]c2c1
• InChI: InChI=1S/C33H38N6O3.C26H32N4O3.C25H30N4O3.2C15H19BrO2.C11H14N4O.C8H10N2O.C7H5ClN2/c34-31(40)30(25-7-2-1-3-8-25)37-33(41)27-10-5-4-9-26(27)24-14-12-23(13-15-24)21-39-29(22-38-17-19-42-20-18-38)36-28-11-6-16-35-32(28)39;1-32-26(31)22-6-3-2-5-21(22)20-10-8-19(9-11-20)17-30-24(18-29-13-15-33-16-14-29)28-23-7-4-12-27-25(23)30;30-25(31)21-5-2-1-4-20(21)19-9-7-18(8-10-19)16-29-23(17-28-12-14-32-15-13-28)27-22-6-3-11-26-24(22)29;2*1-18-15(17)14-5-3-2-4-13(14)12-8-6-11(10-16)7-9-12;1-2-9-11(12-3-1)14-10(13-9)8-15-4-6-16-7-5-15;9-7(8(10)11)6-4-2-1-3-5-6;8-7-9-5-3-1-2-4-6(5)10-7/h1-3,6-8,11-16,26-27,30H,4-5,9-10,17-22H2,(H2,34,40)(H,37,41);4,7-12,21-22H,2-3,5-6,13-18H2,1H3;3,6-11,20-21H,1-2,4-5,12-17H2,(H,30,31);2*6-9,13-14H,2-5,10H2,1H3;1-3H,4-8H2,(H,12,13,14);1-5,7H,9H2,(H2,10,11);1-4H,(H,9,10)/t26-,27+,30-;21-,22+;20?,21-;2*13-,14+;;7-;/m00100.0./s1
• InChIKey: UARKLJCMIQBYPA-SMNMNZQASA-N
• XLogP: 22.59
• TPSA: 469.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 31
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2593.28
LogP ≤ 5	22.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-phenylacetamide;2-chloro-1H-benzimidazole;4-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)morpholine;(1R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxamide;bis(trans-methyl (1R,2R)-2-[4-(bromomethyl)phenyl]cyclohexane-1-carboxylate);trans-methyl (1R,2R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylate?

The IUPAC name of (2S)-2-amino-2-phenylacetamide;2-chloro-1H-benzimidazole;4-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)morpholine;(1R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxamide;bis(trans-methyl (1R,2R)-2-[4-(bromomethyl)phenyl]cyclohexane-1-carboxylate);trans-methyl (1R,2R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylate (CID 161039377) is (2S)-2-amino-2-phenylacetamide;2-chloro-1H-benzimidazole;4-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)morpholine;(1R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxamide;bis(trans-methyl (1R,2R)-2-[4-(bromomethyl)phenyl]cyclohexane-1-carboxylate);trans-methyl (1R,2R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylate.

What is the SMILES notation for (2S)-2-amino-2-phenylacetamide;2-chloro-1H-benzimidazole;4-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)morpholine;(1R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxamide;bis(trans-methyl (1R,2R)-2-[4-(bromomethyl)phenyl]cyclohexane-1-carboxylate);trans-methyl (1R,2R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylate?

The canonical SMILES for (2S)-2-amino-2-phenylacetamide;2-chloro-1H-benzimidazole;4-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)morpholine;(1R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxamide;bis(trans-methyl (1R,2R)-2-[4-(bromomethyl)phenyl]cyclohexane-1-carboxylate);trans-methyl (1R,2R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylate is COC(=O)[C@@H]1CCCC[C@H]1c1ccc(CBr)cc1.COC(=O)[C@@H]1CCCC[C@H]1c1ccc(CBr)cc1.COC(=O)[C@@H]1CCCC[C@H]1c1ccc(Cn2c(CN3CCOCC3)nc3cccnc32)cc1.Clc1nc2ccccc2[nH]1.NC(=O)[C@@H](N)c1ccccc1.NC(=O)[C@@H](NC(=O)[C@@H]1CCCC[C@H]1c1ccc(Cn2c(CN3CCOCC3)nc3cccnc32)cc1)c1ccccc1.O=C(O)[C@@H]1CCCCC1c1ccc(Cn2c(CN3CCOCC3)nc3cccnc32)cc1.c1cnc2nc(CN3CCOCC3)[nH]c2c1.

What is the InChIKey of (2S)-2-amino-2-phenylacetamide;2-chloro-1H-benzimidazole;4-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)morpholine;(1R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxamide;bis(trans-methyl (1R,2R)-2-[4-(bromomethyl)phenyl]cyclohexane-1-carboxylate);trans-methyl (1R,2R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylate?

The InChIKey is UARKLJCMIQBYPA-SMNMNZQASA-N. The full InChI is InChI=1S/C33H38N6O3.C26H32N4O3.C25H30N4O3.2C15H19BrO2.C11H14N4O.C8H10N2O.C7H5ClN2/c34-31(40)30(25-7-2-1-3-8-25)37-33(41)27-10-5-4-9-26(27)24-14-12-23(13-15-24)21-39-29(22-38-17-19-42-20-18-38)36-28-11-6-16-35-32(28)39;1-32-26(31)22-6-3-2-5-21(22)20-10-8-19(9-11-20)17-30-24(18-29-13-15-33-16-14-29)28-23-7-4-12-27-25(23)30;30-25(31)21-5-2-1-4-20(21)19-9-7-18(8-10-19)16-29-23(17-28-12-14-32-15-13-28)27-22-6-3-11-26-24(22)29;2*1-18-15(17)14-5-3-2-4-13(14)12-8-6-11(10-16)7-9-12;1-2-9-11(12-3-1)14-10(13-9)8-15-4-6-16-7-5-15;9-7(8(10)11)6-4-2-1-3-5-6;8-7-9-5-3-1-2-4-6(5)10-7/h1-3,6-8,11-16,26-27,30H,4-5,9-10,17-22H2,(H2,34,40)(H,37,41);4,7-12,21-22H,2-3,5-6,13-18H2,1H3;3,6-11,20-21H,1-2,4-5,12-17H2,(H,30,31);2*6-9,13-14H,2-5,10H2,1H3;1-3H,4-8H2,(H,12,13,14);1-5,7H,9H2,(H2,10,11);1-4H,(H,9,10)/t26-,27+,30-;21-,22+;20?,21-;2*13-,14+;;7-;/m00100.0./s1.

What are the key properties of (2S)-2-amino-2-phenylacetamide;2-chloro-1H-benzimidazole;4-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)morpholine;(1R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxamide;bis(trans-methyl (1R,2R)-2-[4-(bromomethyl)phenyl]cyclohexane-1-carboxylate);trans-methyl (1R,2R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylate?

(2S)-2-amino-2-phenylacetamide;2-chloro-1H-benzimidazole;4-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)morpholine;(1R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxamide;bis(trans-methyl (1R,2R)-2-[4-(bromomethyl)phenyl]cyclohexane-1-carboxylate);trans-methyl (1R,2R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylate has a molecular weight of 2593.28 g/mol, XLogP of 22.59, 31 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-2-phenylacetamide;2-chloro-1H-benzimidazole;4-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)morpholine;(1R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylic acid;trans-(1R,2R)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxamide;bis(trans-methyl (1R,2R)-2-[4-(bromomethyl)phenyl]cyclohexane-1-carboxylate);trans-methyl (1R,2R)-2-[4-[[2-(morpholin-4-ylmethyl)imidazo[4,5-b]pyridin-3-yl]methyl]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 161039377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).