ethyl 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoate

C28H39N7O6 — CID 21155720

About ethyl 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoate

ethyl 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoate (PubChem CID 21155720) has the molecular formula C28H39N7O6 and a molecular weight of 569.66 g/mol. Its IUPAC name is ethyl 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoate
• PubChem CID: 21155720
• Molecular Formula: C28H39N7O6
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.30
• IUPAC Name: ethyl 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoate
• SMILES: CCOC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1ccc(O)cc1
• InChI: InChI=1S/C28H39N7O6/c1-2-41-27(40)23(16-18-7-4-3-5-8-18)34-24(37)17-33-26(39)22(9-6-14-32-28(30)31)35-25(38)21(29)15-19-10-12-20(36)13-11-19/h3-5,7-8,10-13,21-23,36H,2,6,9,14-17,29H2,1H3,(H,33,39)(H,34,37)(H,35,38)(H4,30,31,32)
• InChIKey: DOLAHRVYTBNXSN-UHFFFAOYSA-N
• XLogP: -0.79
• TPSA: 224.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	7
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 ethyl 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The IUPAC name of ethyl 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoate (CID 21155720) is ethyl 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoate.

What is the SMILES notation for ethyl 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The canonical SMILES for ethyl 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(N)Cc1ccc(O)cc1.

What is the InChIKey of ethyl 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoate?

The InChIKey is DOLAHRVYTBNXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O6/c1-2-41-27(40)23(16-18-7-4-3-5-8-18)34-24(37)17-33-26(39)22(9-6-14-32-28(30)31)35-25(38)21(29)15-19-10-12-20(36)13-11-19/h3-5,7-8,10-13,21-23,36H,2,6,9,14-17,29H2,1H3,(H,33,39)(H,34,37)(H,35,38)(H4,30,31,32).

What are the key properties of ethyl 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoate?

ethyl 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoate has a molecular weight of 569.66 g/mol, XLogP of -0.79, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 21155720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).