[1-[3-[5-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C39H49N7O5 — CID 68681647

About [1-[3-[5-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[3-[5-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 68681647) has the molecular formula C39H49N7O5 and a molecular weight of 695.87 g/mol. Its IUPAC name is [1-[3-[5-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

• Compound Name: [1-[3-[5-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• PubChem CID: 68681647
• Molecular Formula: C39H49N7O5
• Molecular Weight: 695.87 g/mol
• Exact Mass: 695.38
• IUPAC Name: [1-[3-[5-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
• SMILES: NC(Cc1cnc[nH]1)C(=O)N(CCCCCNC(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Cc1ccc(O)cc1
• InChI: InChI=1S/C39H49N7O5/c40-35(25-31-26-41-28-43-31)38(49)46(27-29-13-15-32(47)16-14-29)21-8-2-7-20-42-37(48)19-24-45-22-17-33(18-23-45)51-39(50)44-36-12-6-5-11-34(36)30-9-3-1-4-10-30/h1,3-6,9-16,26,28,33,35,47H,2,7-8,17-25,27,40H2,(H,41,43)(H,42,48)(H,44,50)
• InChIKey: IDLRZLWRXXWXOL-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 165.91 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.87
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[5-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The IUPAC name of [1-[3-[5-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 68681647) is [1-[3-[5-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

What is the SMILES notation for [1-[3-[5-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The canonical SMILES for [1-[3-[5-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is NC(Cc1cnc[nH]1)C(=O)N(CCCCCNC(=O)CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Cc1ccc(O)cc1.

What is the InChIKey of [1-[3-[5-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

The InChIKey is IDLRZLWRXXWXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N7O5/c40-35(25-31-26-41-28-43-31)38(49)46(27-29-13-15-32(47)16-14-29)21-8-2-7-20-42-37(48)19-24-45-22-17-33(18-23-45)51-39(50)44-36-12-6-5-11-34(36)30-9-3-1-4-10-30/h1,3-6,9-16,26,28,33,35,47H,2,7-8,17-25,27,40H2,(H,41,43)(H,42,48)(H,44,50).

What are the key properties of [1-[3-[5-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?

[1-[3-[5-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 695.87 g/mol, XLogP of 5.07, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[5-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]-[(4-hydroxyphenyl)methyl]amino]pentylamino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 68681647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).