[4-[[[5-[[amino-(methylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl] N-methylcarbamate

C31H37N7O5 — CID 54451785

About [4-[[[5-[[amino-(methylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl] N-methylcarbamate

[4-[[[5-[[amino-(methylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl] N-methylcarbamate (PubChem CID 54451785) has the molecular formula C31H37N7O5 and a molecular weight of 587.68 g/mol. Its IUPAC name is [4-[[[5-[[amino-(methylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl] N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[[5-[[amino-(methylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl] N-methylcarbamate
• PubChem CID: 54451785
• Molecular Formula: C31H37N7O5
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.29
• IUPAC Name: [4-[[[5-[[amino-(methylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl] N-methylcarbamate
• SMILES: CNC(=O)N/C(N)=N/CCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(OC(=O)NC)cc1
• InChI: InChI=1S/C31H37N7O5/c1-33-30(41)38-29(32)35-19-9-14-25(27(39)36-20-21-15-17-24(18-16-21)43-31(42)34-2)37-28(40)26(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,15-18,25-26H,9,14,19-20H2,1-2H3,(H,34,42)(H,36,39)(H,37,40)(H4,32,33,35,38,41)
• InChIKey: WVLSUAQQDMPPQA-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 176.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[[5-[[amino-(methylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl] N-methylcarbamate?

The IUPAC name of [4-[[[5-[[amino-(methylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl] N-methylcarbamate (CID 54451785) is [4-[[[5-[[amino-(methylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl] N-methylcarbamate.

What is the SMILES notation for [4-[[[5-[[amino-(methylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl] N-methylcarbamate?

The canonical SMILES for [4-[[[5-[[amino-(methylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl] N-methylcarbamate is CNC(=O)N/C(N)=N/CCCC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(OC(=O)NC)cc1.

What is the InChIKey of [4-[[[5-[[amino-(methylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl] N-methylcarbamate?

The InChIKey is WVLSUAQQDMPPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O5/c1-33-30(41)38-29(32)35-19-9-14-25(27(39)36-20-21-15-17-24(18-16-21)43-31(42)34-2)37-28(40)26(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-13,15-18,25-26H,9,14,19-20H2,1-2H3,(H,34,42)(H,36,39)(H,37,40)(H4,32,33,35,38,41).

What are the key properties of [4-[[[5-[[amino-(methylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl] N-methylcarbamate?

[4-[[[5-[[amino-(methylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl] N-methylcarbamate has a molecular weight of 587.68 g/mol, XLogP of 2.36, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[5-[[amino-(methylcarbamoylamino)methylidene]amino]-2-[(2,2-diphenylacetyl)amino]pentanoyl]amino]methyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 54451785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).