[1,3-diamino-4-[[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutylidene]-hydrazinylazanium

C66H94FN14O15+ — CID 163987804

About [1,3-diamino-4-[[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutylidene]-hydrazinylazanium

[1,3-diamino-4-[[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutylidene]-hydrazinylazanium (PubChem CID 163987804) has the molecular formula C66H94FN14O15+ and a molecular weight of 1342.56 g/mol. Its IUPAC name is [1,3-diamino-4-[[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutylidene]-hydrazinylazanium.

Molecular Properties

• Compound Name: [1,3-diamino-4-[[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutylidene]-hydrazinylazanium
• PubChem CID: 163987804
• Molecular Formula: C66H94FN14O15+
• Molecular Weight: 1342.56 g/mol
• Exact Mass: 1341.70
• IUPAC Name: [1,3-diamino-4-[[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutylidene]-hydrazinylazanium
• SMILES: CCCCCOc1ccc(-c2ccc(CC(NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(C)(Cc3ccccc3F)NC(=O)C(NC(=O)CNC(=O)C(N)CC(N)=[NH+]NN)C(C)O)C(C)O)C(=O)NC(CCCc3cc(C)cc(C)c3)C(N)=O)cc2)c(CC)c1
• InChI: InChI=1S/C66H93FN14O15/c1-8-10-13-25-96-45-23-24-46(42(9-2)30-45)43-21-19-40(20-22-43)29-50(60(90)73-49(58(70)88)18-14-15-41-27-36(3)26-37(4)28-41)74-61(91)51(32-55(86)87)75-62(92)52(35-82)76-63(93)56(38(5)83)78-65(95)66(7,33-44-16-11-12-17-47(44)67)79-64(94)57(39(6)84)77-54(85)34-72-59(89)48(68)31-53(69)80-81-71/h11-12,16-17,19-24,26-28,30,38-39,48-52,56-57,81-84H,8-10,13-15,18,25,29,31-35,68,71H2,1-7H3,(H2,69,80)(H2,70,88)(H,72,89)(H,73,90)(H,74,91)(H,75,92)(H,76,93)(H,77,85)(H,78,95)(H,79,94)(H,86,87)/p+1
• InChIKey: TXWDPLOGZUPGGE-UHFFFAOYSA-O
• XLogP: -2.80
• TPSA: 487.17 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 17
• Rotatable Bonds: 40
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1342.56
LogP ≤ 5	-2.80
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1,3-diamino-4-[[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutylidene]-hydrazinylazanium?

The IUPAC name of [1,3-diamino-4-[[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutylidene]-hydrazinylazanium (CID 163987804) is [1,3-diamino-4-[[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutylidene]-hydrazinylazanium.

What is the SMILES notation for [1,3-diamino-4-[[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutylidene]-hydrazinylazanium?

The canonical SMILES for [1,3-diamino-4-[[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutylidene]-hydrazinylazanium is CCCCCOc1ccc(-c2ccc(CC(NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(C)(Cc3ccccc3F)NC(=O)C(NC(=O)CNC(=O)C(N)CC(N)=[NH+]NN)C(C)O)C(C)O)C(=O)NC(CCCc3cc(C)cc(C)c3)C(N)=O)cc2)c(CC)c1.

What is the InChIKey of [1,3-diamino-4-[[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutylidene]-hydrazinylazanium?

The InChIKey is TXWDPLOGZUPGGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C66H93FN14O15/c1-8-10-13-25-96-45-23-24-46(42(9-2)30-45)43-21-19-40(20-22-43)29-50(60(90)73-49(58(70)88)18-14-15-41-27-36(3)26-37(4)28-41)74-61(91)51(32-55(86)87)75-62(92)52(35-82)76-63(93)56(38(5)83)78-65(95)66(7,33-44-16-11-12-17-47(44)67)79-64(94)57(39(6)84)77-54(85)34-72-59(89)48(68)31-53(69)80-81-71/h11-12,16-17,19-24,26-28,30,38-39,48-52,56-57,81-84H,8-10,13-15,18,25,29,31-35,68,71H2,1-7H3,(H2,69,80)(H2,70,88)(H,72,89)(H,73,90)(H,74,91)(H,75,92)(H,76,93)(H,77,85)(H,78,95)(H,79,94)(H,86,87)/p+1.

What are the key properties of [1,3-diamino-4-[[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutylidene]-hydrazinylazanium?

[1,3-diamino-4-[[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutylidene]-hydrazinylazanium has a molecular weight of 1342.56 g/mol, XLogP of -2.80, 40 rotatable bonds, 18 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3-diamino-4-[[2-[[1-[[1-[[1-[[1-[[1-[[1-[[1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutylidene]-hydrazinylazanium is sourced from PubChem (CID 163987804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).