benzyl N-[1-[[2-(N-ethyl-2-fluoroanilino)-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

C38H38FN5O5 — CID 70153818

About benzyl N-[1-[[2-(N-ethyl-2-fluoroanilino)-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate

benzyl N-[1-[[2-(N-ethyl-2-fluoroanilino)-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 70153818) has the molecular formula C38H38FN5O5 and a molecular weight of 663.75 g/mol. Its IUPAC name is benzyl N-[1-[[2-(N-ethyl-2-fluoroanilino)-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[[2-(N-ethyl-2-fluoroanilino)-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
• PubChem CID: 70153818
• Molecular Formula: C38H38FN5O5
• Molecular Weight: 663.75 g/mol
• Exact Mass: 663.29
• IUPAC Name: benzyl N-[1-[[2-(N-ethyl-2-fluoroanilino)-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate
• SMILES: CCN(C(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(Cc1cnc[nH]1)NC(=O)OCc1ccccc1)c1ccccc1F
• InChI: InChI=1S/C38H38FN5O5/c1-2-44(35-16-10-9-15-33(35)39)36(45)24-43(23-28-17-19-32(20-18-28)48-25-29-11-5-3-6-12-29)37(46)34(21-31-22-40-27-41-31)42-38(47)49-26-30-13-7-4-8-14-30/h3-20,22,27,34H,2,21,23-26H2,1H3,(H,40,41)(H,42,47)
• InChIKey: YUWVBTHJFAXSPJ-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 116.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.75
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[2-(N-ethyl-2-fluoroanilino)-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[[2-(N-ethyl-2-fluoroanilino)-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate (CID 70153818) is benzyl N-[1-[[2-(N-ethyl-2-fluoroanilino)-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[[2-(N-ethyl-2-fluoroanilino)-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[[2-(N-ethyl-2-fluoroanilino)-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is CCN(C(=O)CN(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(Cc1cnc[nH]1)NC(=O)OCc1ccccc1)c1ccccc1F.

What is the InChIKey of benzyl N-[1-[[2-(N-ethyl-2-fluoroanilino)-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

The InChIKey is YUWVBTHJFAXSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38FN5O5/c1-2-44(35-16-10-9-15-33(35)39)36(45)24-43(23-28-17-19-32(20-18-28)48-25-29-11-5-3-6-12-29)37(46)34(21-31-22-40-27-41-31)42-38(47)49-26-30-13-7-4-8-14-30/h3-20,22,27,34H,2,21,23-26H2,1H3,(H,40,41)(H,42,47).

What are the key properties of benzyl N-[1-[[2-(N-ethyl-2-fluoroanilino)-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate?

benzyl N-[1-[[2-(N-ethyl-2-fluoroanilino)-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 663.75 g/mol, XLogP of 6.05, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[[2-(N-ethyl-2-fluoroanilino)-2-oxoethyl]-[(4-phenylmethoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70153818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).