22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-acetamidopropyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide

C51H75N17O10 — CID 91194336

About 22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-acetamidopropyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide

22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-acetamidopropyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (PubChem CID 91194336) has the molecular formula C51H75N17O10 and a molecular weight of 1086.27 g/mol. Its IUPAC name is 22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-acetamidopropyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide.

Molecular Properties

• Compound Name: 22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-acetamidopropyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
• PubChem CID: 91194336
• Molecular Formula: C51H75N17O10
• Molecular Weight: 1086.27 g/mol
• Exact Mass: 1085.59
• IUPAC Name: 22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-acetamidopropyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
• SMILES: CC(=O)NCCCC1NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(C)=O)CCC(=O)NCCCC(C(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC1=O
• InChI: InChI=1S/C51H75N17O10/c1-29(69)57-22-9-18-37-45(74)67-40(26-31-12-4-3-5-13-31)48(77)65-38(19-11-25-60-51(55)56)46(75)68-41(27-32-28-61-34-15-7-6-14-33(32)34)49(78)63-35(43(52)72)16-8-23-58-42(71)21-20-39(47(76)64-37)66-44(73)36(62-30(2)70)17-10-24-59-50(53)54/h3-7,12-15,28,35-41,61H,8-11,16-27H2,1-2H3,(H2,52,72)(H,57,69)(H,58,71)(H,62,70)(H,63,78)(H,64,76)(H,65,77)(H,66,73)(H,67,74)(H,68,75)(H4,53,54,59)(H4,55,56,60)
• InChIKey: DXEGRDCZPITFEV-UHFFFAOYSA-N
• XLogP: -3.43
• TPSA: 449.58 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.27
LogP ≤ 5	-3.43
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	12

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 22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-acetamidopropyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?

The IUPAC name of 22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-acetamidopropyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide (CID 91194336) is 22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-acetamidopropyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide.

What is the SMILES notation for 22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-acetamidopropyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?

The canonical SMILES for 22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-acetamidopropyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide is CC(=O)NCCCC1NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(C)=O)CCC(=O)NCCCC(C(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC1=O.

What is the InChIKey of 22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-acetamidopropyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?

The InChIKey is DXEGRDCZPITFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H75N17O10/c1-29(69)57-22-9-18-37-45(74)67-40(26-31-12-4-3-5-13-31)48(77)65-38(19-11-25-60-51(55)56)46(75)68-41(27-32-28-61-34-15-7-6-14-33(32)34)49(78)63-35(43(52)72)16-8-23-58-42(71)21-20-39(47(76)64-37)66-44(73)36(62-30(2)70)17-10-24-59-50(53)54/h3-7,12-15,28,35-41,61H,8-11,16-27H2,1-2H3,(H2,52,72)(H,57,69)(H,58,71)(H,62,70)(H,63,78)(H,64,76)(H,65,77)(H,66,73)(H,67,74)(H,68,75)(H4,53,54,59)(H4,55,56,60).

What are the key properties of 22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-acetamidopropyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide?

22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-acetamidopropyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide has a molecular weight of 1086.27 g/mol, XLogP of -3.43, 20 rotatable bonds, 15 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-2-(3-acetamidopropyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide is sourced from PubChem (CID 91194336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).