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

C32H44FN5O7 — CID 171477676

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

ethyl (2S)-4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate (PubChem CID 171477676) has the molecular formula C32H44FN5O7 and a molecular weight of 629.73 g/mol. Its IUPAC name is ethyl (2S)-4-[5-[bis(2-hydroxyethyl)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-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate
• PubChem CID: 171477676
• Molecular Formula: C32H44FN5O7
• Molecular Weight: 629.73 g/mol
• Exact Mass: 629.32
• IUPAC Name: ethyl (2S)-4-[5-[bis(2-hydroxyethyl)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(CCO)CCO)ccc2n1C)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C32H44FN5O7/c1-6-44-30(42)24(12-14-28-34-25-20-23(11-13-27(25)37(28)5)38(15-17-39)16-18-40)35-29(41)26(36-31(43)45-32(2,3)4)19-21-7-9-22(33)10-8-21/h7-11,13,20,24,26,39-40H,6,12,14-19H2,1-5H3,(H,35,41)(H,36,43)/t24-,26-/m0/s1
• InChIKey: CWGSCGOOPSWXCM-AHWVRZQESA-N
• XLogP: 2.62
• TPSA: 155.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.73
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-[5-[bis(2-hydroxyethyl)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-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate (CID 171477676) is ethyl (2S)-4-[5-[bis(2-hydroxyethyl)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-[bis(2-hydroxyethyl)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-[bis(2-hydroxyethyl)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(CCO)CCO)ccc2n1C)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OC(C)(C)C.

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

The InChIKey is CWGSCGOOPSWXCM-AHWVRZQESA-N. The full InChI is InChI=1S/C32H44FN5O7/c1-6-44-30(42)24(12-14-28-34-25-20-23(11-13-27(25)37(28)5)38(15-17-39)16-18-40)35-29(41)26(36-31(43)45-32(2,3)4)19-21-7-9-22(33)10-8-21/h7-11,13,20,24,26,39-40H,6,12,14-19H2,1-5H3,(H,35,41)(H,36,43)/t24-,26-/m0/s1.

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

ethyl (2S)-4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate has a molecular weight of 629.73 g/mol, XLogP of 2.62, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-4-[5-[bis(2-hydroxyethyl)amino]-1-methylbenzimidazol-2-yl]-2-[[(2S)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoate is sourced from PubChem (CID 171477676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).