benzyl N-[3-(1H-imidazol-5-yl)-1-[naphthalen-1-ylmethyl-[2-oxo-2-(N-propylanilino)ethyl]amino]-1-oxopropan-2-yl]carbamate

C36H37N5O4 — CID 70153324

About benzyl N-[3-(1H-imidazol-5-yl)-1-[naphthalen-1-ylmethyl-[2-oxo-2-(N-propylanilino)ethyl]amino]-1-oxopropan-2-yl]carbamate

benzyl N-[3-(1H-imidazol-5-yl)-1-[naphthalen-1-ylmethyl-[2-oxo-2-(N-propylanilino)ethyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 70153324) has the molecular formula C36H37N5O4 and a molecular weight of 603.72 g/mol. Its IUPAC name is benzyl N-[3-(1H-imidazol-5-yl)-1-[naphthalen-1-ylmethyl-[2-oxo-2-(N-propylanilino)ethyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[3-(1H-imidazol-5-yl)-1-[naphthalen-1-ylmethyl-[2-oxo-2-(N-propylanilino)ethyl]amino]-1-oxopropan-2-yl]carbamate
• PubChem CID: 70153324
• Molecular Formula: C36H37N5O4
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.28
• IUPAC Name: benzyl N-[3-(1H-imidazol-5-yl)-1-[naphthalen-1-ylmethyl-[2-oxo-2-(N-propylanilino)ethyl]amino]-1-oxopropan-2-yl]carbamate
• SMILES: CCCN(C(=O)CN(Cc1cccc2ccccc12)C(=O)C(Cc1cnc[nH]1)NC(=O)OCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H37N5O4/c1-2-20-41(31-17-7-4-8-18-31)34(42)24-40(23-29-16-11-15-28-14-9-10-19-32(28)29)35(43)33(21-30-22-37-26-38-30)39-36(44)45-25-27-12-5-3-6-13-27/h3-19,22,26,33H,2,20-21,23-25H2,1H3,(H,37,38)(H,39,44)
• InChIKey: NHFKNNSZEOREAU-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 107.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(1H-imidazol-5-yl)-1-[naphthalen-1-ylmethyl-[2-oxo-2-(N-propylanilino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

The IUPAC name of benzyl N-[3-(1H-imidazol-5-yl)-1-[naphthalen-1-ylmethyl-[2-oxo-2-(N-propylanilino)ethyl]amino]-1-oxopropan-2-yl]carbamate (CID 70153324) is benzyl N-[3-(1H-imidazol-5-yl)-1-[naphthalen-1-ylmethyl-[2-oxo-2-(N-propylanilino)ethyl]amino]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[3-(1H-imidazol-5-yl)-1-[naphthalen-1-ylmethyl-[2-oxo-2-(N-propylanilino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[3-(1H-imidazol-5-yl)-1-[naphthalen-1-ylmethyl-[2-oxo-2-(N-propylanilino)ethyl]amino]-1-oxopropan-2-yl]carbamate is CCCN(C(=O)CN(Cc1cccc2ccccc12)C(=O)C(Cc1cnc[nH]1)NC(=O)OCc1ccccc1)c1ccccc1.

What is the InChIKey of benzyl N-[3-(1H-imidazol-5-yl)-1-[naphthalen-1-ylmethyl-[2-oxo-2-(N-propylanilino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

The InChIKey is NHFKNNSZEOREAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O4/c1-2-20-41(31-17-7-4-8-18-31)34(42)24-40(23-29-16-11-15-28-14-9-10-19-32(28)29)35(43)33(21-30-22-37-26-38-30)39-36(44)45-25-27-12-5-3-6-13-27/h3-19,22,26,33H,2,20-21,23-25H2,1H3,(H,37,38)(H,39,44).

What are the key properties of benzyl N-[3-(1H-imidazol-5-yl)-1-[naphthalen-1-ylmethyl-[2-oxo-2-(N-propylanilino)ethyl]amino]-1-oxopropan-2-yl]carbamate?

benzyl N-[3-(1H-imidazol-5-yl)-1-[naphthalen-1-ylmethyl-[2-oxo-2-(N-propylanilino)ethyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 603.72 g/mol, XLogP of 5.87, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[3-(1H-imidazol-5-yl)-1-[naphthalen-1-ylmethyl-[2-oxo-2-(N-propylanilino)ethyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 70153324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).