benzyl (2S)-2-[[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate

C39H42N2O5 — CID 18393241

About benzyl (2S)-2-[[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate

benzyl (2S)-2-[[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate (PubChem CID 18393241) has the molecular formula C39H42N2O5 and a molecular weight of 618.77 g/mol. Its IUPAC name is benzyl (2S)-2-[[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
• PubChem CID: 18393241
• Molecular Formula: C39H42N2O5
• Molecular Weight: 618.77 g/mol
• Exact Mass: 618.31
• IUPAC Name: benzyl (2S)-2-[[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate
• SMILES: CC(C)CN(CCC(=O)Oc1ccc2c(c1)CCC2)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C39H42N2O5/c1-28(2)26-41(23-22-37(42)46-35-21-20-32-14-9-15-34(32)25-35)39(44)40-36(38(43)45-27-30-10-5-3-6-11-30)24-29-16-18-33(19-17-29)31-12-7-4-8-13-31/h3-8,10-13,16-21,25,28,36H,9,14-15,22-24,26-27H2,1-2H3,(H,40,44)/t36-/m0/s1
• InChIKey: AAPVTJHMYXDMQC-BHVANESWSA-N
• XLogP: 7.16
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.77
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate?

The IUPAC name of benzyl (2S)-2-[[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate (CID 18393241) is benzyl (2S)-2-[[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate.

What is the SMILES notation for benzyl (2S)-2-[[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate?

The canonical SMILES for benzyl (2S)-2-[[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate is CC(C)CN(CCC(=O)Oc1ccc2c(c1)CCC2)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate?

The InChIKey is AAPVTJHMYXDMQC-BHVANESWSA-N. The full InChI is InChI=1S/C39H42N2O5/c1-28(2)26-41(23-22-37(42)46-35-21-20-32-14-9-15-34(32)25-35)39(44)40-36(38(43)45-27-30-10-5-3-6-11-30)24-29-16-18-33(19-17-29)31-12-7-4-8-13-31/h3-8,10-13,16-21,25,28,36H,9,14-15,22-24,26-27H2,1-2H3,(H,40,44)/t36-/m0/s1.

What are the key properties of benzyl (2S)-2-[[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate?

benzyl (2S)-2-[[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate has a molecular weight of 618.77 g/mol, XLogP of 7.16, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[3-(2,3-dihydro-1H-inden-5-yloxy)-3-oxopropyl]-(2-methylpropyl)carbamoyl]amino]-3-(4-phenylphenyl)propanoate is sourced from PubChem (CID 18393241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).