(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[3-(3-aminopropylamino)phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide

C36H49N9O5 — CID 171639571

About (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[3-(3-aminopropylamino)phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide

(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[3-(3-aminopropylamino)phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide (PubChem CID 171639571) has the molecular formula C36H49N9O5 and a molecular weight of 687.85 g/mol. Its IUPAC name is (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[3-(3-aminopropylamino)phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide.

Molecular Properties

• Compound Name: (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[3-(3-aminopropylamino)phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
• PubChem CID: 171639571
• Molecular Formula: C36H49N9O5
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.39
• IUPAC Name: (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[3-(3-aminopropylamino)phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide
• SMILES: CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(c1ccccc1)c1cccc(NCCCN)c1)C(=O)NCc1ccc(O)cc1
• InChI: InChI=1S/C36H49N9O5/c1-2-31(47)40-21-22-42-36(50)45-35(38)41-19-7-13-30(33(48)43-24-25-14-16-29(46)17-15-25)44-34(49)32(26-9-4-3-5-10-26)27-11-6-12-28(23-27)39-20-8-18-37/h3-6,9-12,14-17,23,30,32,39,46H,2,7-8,13,18-22,24,37H2,1H3,(H,40,47)(H,43,48)(H,44,49)(H4,38,41,42,45,50)/t30-,32?/m1/s1
• InChIKey: JORRFPJQXFDVQK-VETVTEPKSA-N
• XLogP: 2.01
• TPSA: 225.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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 (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[3-(3-aminopropylamino)phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?

The IUPAC name of (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[3-(3-aminopropylamino)phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide (CID 171639571) is (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[3-(3-aminopropylamino)phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide.

What is the SMILES notation for (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[3-(3-aminopropylamino)phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?

The canonical SMILES for (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[3-(3-aminopropylamino)phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide is CCC(=O)NCCNC(=O)N/C(N)=N/CCC[C@@H](NC(=O)C(c1ccccc1)c1cccc(NCCCN)c1)C(=O)NCc1ccc(O)cc1.

What is the InChIKey of (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[3-(3-aminopropylamino)phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?

The InChIKey is JORRFPJQXFDVQK-VETVTEPKSA-N. The full InChI is InChI=1S/C36H49N9O5/c1-2-31(47)40-21-22-42-36(50)45-35(38)41-19-7-13-30(33(48)43-24-25-14-16-29(46)17-15-25)44-34(49)32(26-9-4-3-5-10-26)27-11-6-12-28(23-27)39-20-8-18-37/h3-6,9-12,14-17,23,30,32,39,46H,2,7-8,13,18-22,24,37H2,1H3,(H,40,47)(H,43,48)(H,44,49)(H4,38,41,42,45,50)/t30-,32?/m1/s1.

What are the key properties of (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[3-(3-aminopropylamino)phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide?

(2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[3-(3-aminopropylamino)phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide has a molecular weight of 687.85 g/mol, XLogP of 2.01, 19 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-[[amino-[2-(propanoylamino)ethylcarbamoylamino]methylidene]amino]-2-[[2-[3-(3-aminopropylamino)phenyl]-2-phenylacetyl]amino]-N-[(4-hydroxyphenyl)methyl]pentanamide is sourced from PubChem (CID 171639571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).