(2S)-2-amino-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2-chlorophenyl)propanamide;2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide

C64H64ClF5N12O5 — CID 118163664

About (2S)-2-amino-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2-chlorophenyl)propanamide;2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide

(2S)-2-amino-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2-chlorophenyl)propanamide;2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 118163664) has the molecular formula C64H64ClF5N12O5 and a molecular weight of 1211.74 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2-chlorophenyl)propanamide;2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2-chlorophenyl)propanamide;2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide
• PubChem CID: 118163664
• Molecular Formula: C64H64ClF5N12O5
• Molecular Weight: 1211.74 g/mol
• Exact Mass: 1210.47
• IUPAC Name: (2S)-2-amino-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2-chlorophenyl)propanamide;2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide
• SMILES: NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](c2nc3ccc(C(=O)NCC(F)(F)F)cc3[nH]2)CO1.N[C@@H](Cc1ccccc1Cl)C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](c2nc3ccccc3[nH]2)CO1
• InChI: InChI=1S/C36H35F4N7O3.C28H29ClFN5O2/c37-27-17-42-18-31(45-30(33(41)48)14-21-6-8-23(9-7-21)22-4-2-1-3-5-22)26(27)12-11-25-16-43-32(19-50-25)34-46-28-13-10-24(15-29(28)47-34)35(49)44-20-36(38,39)40;29-20-7-2-1-6-17(20)14-22(31)28(36)35-23-11-5-8-21(30)19(23)13-12-18-15-32-26(16-37-18)27-33-24-9-3-4-10-25(24)34-27/h1-10,13,15,17-18,25,30,32,43,45H,11-12,14,16,19-20H2,(H2,41,48)(H,44,49)(H,46,47);1-11,18,22,26,32H,12-16,31H2,(H,33,34)(H,35,36)/t25-,30+,32+;18-,22+,26+/m11/s1
• InChIKey: WVJVPCBKTLULPE-QFQIKANWSA-N
• XLogP: 9.75
• TPSA: 252.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1211.74
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2-chlorophenyl)propanamide;2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide?

The IUPAC name of (2S)-2-amino-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2-chlorophenyl)propanamide;2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide (CID 118163664) is (2S)-2-amino-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2-chlorophenyl)propanamide;2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for (2S)-2-amino-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2-chlorophenyl)propanamide;2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide?

The canonical SMILES for (2S)-2-amino-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2-chlorophenyl)propanamide;2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide is NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](c2nc3ccc(C(=O)NCC(F)(F)F)cc3[nH]2)CO1.N[C@@H](Cc1ccccc1Cl)C(=O)Nc1cccc(F)c1CC[C@@H]1CN[C@H](c2nc3ccccc3[nH]2)CO1.

What is the InChIKey of (2S)-2-amino-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2-chlorophenyl)propanamide;2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide?

The InChIKey is WVJVPCBKTLULPE-QFQIKANWSA-N. The full InChI is InChI=1S/C36H35F4N7O3.C28H29ClFN5O2/c37-27-17-42-18-31(45-30(33(41)48)14-21-6-8-23(9-7-21)22-4-2-1-3-5-22)26(27)12-11-25-16-43-32(19-50-25)34-46-28-13-10-24(15-29(28)47-34)35(49)44-20-36(38,39)40;29-20-7-2-1-6-17(20)14-22(31)28(36)35-23-11-5-8-21(30)19(23)13-12-18-15-32-26(16-37-18)27-33-24-9-3-4-10-25(24)34-27/h1-10,13,15,17-18,25,30,32,43,45H,11-12,14,16,19-20H2,(H2,41,48)(H,44,49)(H,46,47);1-11,18,22,26,32H,12-16,31H2,(H,33,34)(H,35,36)/t25-,30+,32+;18-,22+,26+/m11/s1.

What are the key properties of (2S)-2-amino-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2-chlorophenyl)propanamide;2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide?

(2S)-2-amino-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2-chlorophenyl)propanamide;2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 1211.74 g/mol, XLogP of 9.75, 20 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[2-[2-[(2R,5R)-5-(1H-benzimidazol-2-yl)morpholin-2-yl]ethyl]-3-fluorophenyl]-3-(2-chlorophenyl)propanamide;2-[(3R,6R)-6-[2-[3-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]-N-(2,2,2-trifluoroethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 118163664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).