13-[(E)-4-(diaminomethylideneamino)but-1-enyl]-N-[1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide

C69H109N13O15S2 — CID 166676428

About 13-[(E)-4-(diaminomethylideneamino)but-1-enyl]-N-[1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide

13-[(E)-4-(diaminomethylideneamino)but-1-enyl]-N-[1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide (PubChem CID 166676428) has the molecular formula C69H109N13O15S2 and a molecular weight of 1424.84 g/mol. Its IUPAC name is 13-[(E)-4-(diaminomethylideneamino)but-1-enyl]-N-[1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide.

Molecular Properties

• Compound Name: 13-[(E)-4-(diaminomethylideneamino)but-1-enyl]-N-[1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide
• PubChem CID: 166676428
• Molecular Formula: C69H109N13O15S2
• Molecular Weight: 1424.84 g/mol
• Exact Mass: 1423.76
• IUPAC Name: 13-[(E)-4-(diaminomethylideneamino)but-1-enyl]-N-[1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide
• SMILES: CCOCCOCCOCCOCCOCCOCCNC(=O)C(CCCCNC(C)C)NC(=O)C1CSSCCC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCCCNC(C)C)C(=O)NC(/C=C/CCN=C(N)N)C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCC(=O)N1
• InChI: InChI=1S/C69H109N13O15S2/c1-6-92-32-33-94-36-37-96-40-41-97-39-38-95-35-34-93-31-30-74-63(86)55(17-9-12-27-72-48(2)3)79-68(91)60-47-99-98-42-26-61(84)77-59(44-50-21-24-54(83)25-22-50)67(90)81-56(18-10-13-28-73-49(4)5)65(88)80-57(19-11-14-29-75-69(70)71)66(89)82-58(64(87)76-46-62(85)78-60)45-51-20-23-52-15-7-8-16-53(52)43-51/h7-8,11,15-16,19-25,43,48-49,55-60,72-73,83H,6,9-10,12-14,17-18,26-42,44-47H2,1-5H3,(H,74,86)(H,76,87)(H,77,84)(H,78,85)(H,79,91)(H,80,88)(H,81,90)(H,82,89)(H4,70,71,75)/b19-11+
• InChIKey: NUUHHDGREAUNHT-YBFXNURJSA-N
• XLogP: 1.93
• TPSA: 396.87 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 42
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1424.84
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[(E)-4-(diaminomethylideneamino)but-1-enyl]-N-[1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide?

The IUPAC name of 13-[(E)-4-(diaminomethylideneamino)but-1-enyl]-N-[1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide (CID 166676428) is 13-[(E)-4-(diaminomethylideneamino)but-1-enyl]-N-[1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide.

What is the SMILES notation for 13-[(E)-4-(diaminomethylideneamino)but-1-enyl]-N-[1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide?

The canonical SMILES for 13-[(E)-4-(diaminomethylideneamino)but-1-enyl]-N-[1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide is CCOCCOCCOCCOCCOCCOCCNC(=O)C(CCCCNC(C)C)NC(=O)C1CSSCCC(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CCCCNC(C)C)C(=O)NC(/C=C/CCN=C(N)N)C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCC(=O)N1.

What is the InChIKey of 13-[(E)-4-(diaminomethylideneamino)but-1-enyl]-N-[1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide?

The InChIKey is NUUHHDGREAUNHT-YBFXNURJSA-N. The full InChI is InChI=1S/C69H109N13O15S2/c1-6-92-32-33-94-36-37-96-40-41-97-39-38-95-35-34-93-31-30-74-63(86)55(17-9-12-27-72-48(2)3)79-68(91)60-47-99-98-42-26-61(84)77-59(44-50-21-24-54(83)25-22-50)67(90)81-56(18-10-13-28-73-49(4)5)65(88)80-57(19-11-14-29-75-69(70)71)66(89)82-58(64(87)76-46-62(85)78-60)45-51-20-23-52-15-7-8-16-53(52)43-51/h7-8,11,15-16,19-25,43,48-49,55-60,72-73,83H,6,9-10,12-14,17-18,26-42,44-47H2,1-5H3,(H,74,86)(H,76,87)(H,77,84)(H,78,85)(H,79,91)(H,80,88)(H,81,90)(H,82,89)(H4,70,71,75)/b19-11+.

What are the key properties of 13-[(E)-4-(diaminomethylideneamino)but-1-enyl]-N-[1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide?

13-[(E)-4-(diaminomethylideneamino)but-1-enyl]-N-[1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide has a molecular weight of 1424.84 g/mol, XLogP of 1.93, 42 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[(E)-4-(diaminomethylideneamino)but-1-enyl]-N-[1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]-19-[(4-hydroxyphenyl)methyl]-10-(naphthalen-2-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-[4-(propan-2-ylamino)butyl]-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide is sourced from PubChem (CID 166676428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).