ethyl (2S)-4-(5-amino-1-methylbenzimidazol-2-yl)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate

C28H36FN5O5 — CID 171477683

About ethyl (2S)-4-(5-amino-1-methylbenzimidazol-2-yl)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate

ethyl (2S)-4-(5-amino-1-methylbenzimidazol-2-yl)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate (PubChem CID 171477683) has the molecular formula C28H36FN5O5 and a molecular weight of 541.62 g/mol. Its IUPAC name is ethyl (2S)-4-(5-amino-1-methylbenzimidazol-2-yl)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate.

Molecular Properties

• Compound Name: ethyl (2S)-4-(5-amino-1-methylbenzimidazol-2-yl)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
• PubChem CID: 171477683
• Molecular Formula: C28H36FN5O5
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.27
• IUPAC Name: ethyl (2S)-4-(5-amino-1-methylbenzimidazol-2-yl)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
• SMILES: CCOC(=O)[C@H](CCc1nc2cc(N)ccc2n1C)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H36FN5O5/c1-6-38-26(36)20(12-14-24-31-21-16-19(30)11-13-23(21)34(24)5)32-25(35)22(33-27(37)39-28(2,3)4)15-17-7-9-18(29)10-8-17/h7-11,13,16,20,22H,6,12,14-15,30H2,1-5H3,(H,32,35)(H,33,37)/t20-,22-/m0/s1
• InChIKey: LXNAGPUDROOXEC-UNMCSNQZSA-N
• XLogP: 3.41
• TPSA: 137.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-(5-amino-1-methylbenzimidazol-2-yl)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate?

The IUPAC name of ethyl (2S)-4-(5-amino-1-methylbenzimidazol-2-yl)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate (CID 171477683) is ethyl (2S)-4-(5-amino-1-methylbenzimidazol-2-yl)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate.

What is the SMILES notation for ethyl (2S)-4-(5-amino-1-methylbenzimidazol-2-yl)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate?

The canonical SMILES for ethyl (2S)-4-(5-amino-1-methylbenzimidazol-2-yl)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate is CCOC(=O)[C@H](CCc1nc2cc(N)ccc2n1C)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of ethyl (2S)-4-(5-amino-1-methylbenzimidazol-2-yl)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate?

The InChIKey is LXNAGPUDROOXEC-UNMCSNQZSA-N. The full InChI is InChI=1S/C28H36FN5O5/c1-6-38-26(36)20(12-14-24-31-21-16-19(30)11-13-23(21)34(24)5)32-25(35)22(33-27(37)39-28(2,3)4)15-17-7-9-18(29)10-8-17/h7-11,13,16,20,22H,6,12,14-15,30H2,1-5H3,(H,32,35)(H,33,37)/t20-,22-/m0/s1.

What are the key properties of ethyl (2S)-4-(5-amino-1-methylbenzimidazol-2-yl)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate?

ethyl (2S)-4-(5-amino-1-methylbenzimidazol-2-yl)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate has a molecular weight of 541.62 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-4-(5-amino-1-methylbenzimidazol-2-yl)-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate is sourced from PubChem (CID 171477683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).