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

C50H69N17O10 — CID 75306879

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

22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid (PubChem CID 75306879) has the molecular formula C50H69N17O10 and a molecular weight of 1068.21 g/mol. Its IUPAC name is 22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid.

Molecular Properties

• Compound Name: 22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid
• PubChem CID: 75306879
• Molecular Formula: C50H69N17O10
• Molecular Weight: 1068.21 g/mol
• Exact Mass: 1067.54
• IUPAC Name: 22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid
• SMILES: CC(=O)NC(CCCN=C(N)N)C(=O)NC1CCC(=O)NCCCC(C(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C50H69N17O10/c1-28(68)61-34(14-7-20-57-49(51)52)42(70)63-36-17-18-41(69)56-19-9-16-37(48(76)77)64-46(74)39(23-30-25-59-33-13-6-5-12-32(30)33)66-43(71)35(15-8-21-58-50(53)54)62-45(73)38(22-29-10-3-2-4-11-29)65-47(75)40(67-44(36)72)24-31-26-55-27-60-31/h2-6,10-13,25-27,34-40,59H,7-9,14-24H2,1H3,(H,55,60)(H,56,69)(H,61,68)(H,62,73)(H,63,70)(H,64,74)(H,65,75)(H,66,71)(H,67,72)(H,76,77)(H4,51,52,57)(H4,53,54,58)
• InChIKey: SZICVPXPMCPGGO-UHFFFAOYSA-N
• XLogP: -2.79
• TPSA: 443.37 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.21
LogP ≤ 5	-2.79
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]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid?

The IUPAC name of 22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid (CID 75306879) is 22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid.

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

The canonical SMILES for 22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid is CC(=O)NC(CCCN=C(N)N)C(=O)NC1CCC(=O)NCCCC(C(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2cnc[nH]2)NC1=O.

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

The InChIKey is SZICVPXPMCPGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H69N17O10/c1-28(68)61-34(14-7-20-57-49(51)52)42(70)63-36-17-18-41(69)56-19-9-16-37(48(76)77)64-46(74)39(23-30-25-59-33-13-6-5-12-32(30)33)66-43(71)35(15-8-21-58-50(53)54)62-45(73)38(22-29-10-3-2-4-11-29)65-47(75)40(67-44(36)72)24-31-26-55-27-60-31/h2-6,10-13,25-27,34-40,59H,7-9,14-24H2,1H3,(H,55,60)(H,56,69)(H,61,68)(H,62,73)(H,63,70)(H,64,74)(H,65,75)(H,66,71)(H,67,72)(H,76,77)(H4,51,52,57)(H4,53,54,58).

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

22-[[2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid has a molecular weight of 1068.21 g/mol, XLogP of -2.79, 18 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]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-3,6,9,12,19,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxylic acid is sourced from PubChem (CID 75306879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).