4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C29H39N7O8 — CID 22700033

About 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 22700033) has the molecular formula C29H39N7O8 and a molecular weight of 613.67 g/mol. Its IUPAC name is 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 22700033
• Molecular Formula: C29H39N7O8
• Molecular Weight: 613.67 g/mol
• Exact Mass: 613.29
• IUPAC Name: 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(N)=NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCC(=O)O)C(=O)O
• InChI: InChI=1S/C29H39N7O8/c30-20(12-13-24(38)39)25(40)35-22(16-18-8-10-19(37)11-9-18)27(42)36-23(15-17-5-2-1-3-6-17)26(41)34-21(28(43)44)7-4-14-33-29(31)32/h1-3,5-6,8-11,20-23,37H,4,7,12-16,30H2,(H,34,41)(H,35,40)(H,36,42)(H,38,39)(H,43,44)(H4,31,32,33)
• InChIKey: UNKVSEPAKBTWKZ-UHFFFAOYSA-N
• XLogP: -1.04
• TPSA: 272.55 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.67
LogP ≤ 5	-1.04
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 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 22700033) is 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NC(N)=NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCC(=O)O)C(=O)O.

What is the InChIKey of 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is UNKVSEPAKBTWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O8/c30-20(12-13-24(38)39)25(40)35-22(16-18-8-10-19(37)11-9-18)27(42)36-23(15-17-5-2-1-3-6-17)26(41)34-21(28(43)44)7-4-14-33-29(31)32/h1-3,5-6,8-11,20-23,37H,4,7,12-16,30H2,(H,34,41)(H,35,40)(H,36,42)(H,38,39)(H,43,44)(H4,31,32,33).

What are the key properties of 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 613.67 g/mol, XLogP of -1.04, 18 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[1-[[1-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22700033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).