[13-benzyl-22-[[2-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-10-[(diaminomethylideneamino)methyliodanuidylmethyl]-16-(1H-imidazol-5-ylmethyl)-7-[2-(1H-indol-3-yl)ethyl]-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]azanium

C50H67IN16O10S2 — CID 163596607

About [13-benzyl-22-[[2-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-10-[(diaminomethylideneamino)methyliodanuidylmethyl]-16-(1H-imidazol-5-ylmethyl)-7-[2-(1H-indol-3-yl)ethyl]-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]azanium

[13-benzyl-22-[[2-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-10-[(diaminomethylideneamino)methyliodanuidylmethyl]-16-(1H-imidazol-5-ylmethyl)-7-[2-(1H-indol-3-yl)ethyl]-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]azanium (PubChem CID 163596607) has the molecular formula C50H67IN16O10S2 and a molecular weight of 1243.23 g/mol. Its IUPAC name is [13-benzyl-22-[[2-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-10-[(diaminomethylideneamino)methyliodanuidylmethyl]-16-(1H-imidazol-5-ylmethyl)-7-[2-(1H-indol-3-yl)ethyl]-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]azanium.

Molecular Properties

• Compound Name: [13-benzyl-22-[[2-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-10-[(diaminomethylideneamino)methyliodanuidylmethyl]-16-(1H-imidazol-5-ylmethyl)-7-[2-(1H-indol-3-yl)ethyl]-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]azanium
• PubChem CID: 163596607
• Molecular Formula: C50H67IN16O10S2
• Molecular Weight: 1243.23 g/mol
• Exact Mass: 1242.37
• IUPAC Name: [13-benzyl-22-[[2-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-10-[(diaminomethylideneamino)methyliodanuidylmethyl]-16-(1H-imidazol-5-ylmethyl)-7-[2-(1H-indol-3-yl)ethyl]-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]azanium
• SMILES: CCC(C)C1NC(=O)N(CC(=O)NC2CSSCC(C([NH3+])=O)NC(=O)C(CCc3c[nH]c4ccccc34)NC(=O)C(C[I-]CN=C(N)N)NC(=O)C(Cc3ccccc3)NC(=O)C(Cc3cnc[nH]3)NC(=O)C(C)NC2=O)C1=O
• InChI: InChI=1S/C50H66IN16O10S2/c1-4-26(2)40-48(76)67(50(77)66-40)21-39(68)60-38-23-79-78-22-37(41(52)69)65-43(71)33(15-14-29-19-56-32-13-9-8-12-31(29)32)61-46(74)36(18-51-24-57-49(53)54)64-44(72)34(16-28-10-6-5-7-11-28)63-45(73)35(17-30-20-55-25-58-30)62-42(70)27(3)59-47(38)75/h5-13,19-20,25-27,33-38,40,56H,4,14-18,21-24H2,1-3H3,(H2,52,69)(H,55,58)(H,59,75)(H,60,68)(H,61,74)(H,62,70)(H,63,73)(H,64,72)(H,65,71)(H,66,77)(H4,53,54,57)/q-1/p+1
• InChIKey: KKHUUEIQIIPEEH-UHFFFAOYSA-O
• XLogP: -5.83
• TPSA: 406.69 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.23
LogP ≤ 5	-5.83
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [13-benzyl-22-[[2-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-10-[(diaminomethylideneamino)methyliodanuidylmethyl]-16-(1H-imidazol-5-ylmethyl)-7-[2-(1H-indol-3-yl)ethyl]-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]azanium?

The IUPAC name of [13-benzyl-22-[[2-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-10-[(diaminomethylideneamino)methyliodanuidylmethyl]-16-(1H-imidazol-5-ylmethyl)-7-[2-(1H-indol-3-yl)ethyl]-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]azanium (CID 163596607) is [13-benzyl-22-[[2-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-10-[(diaminomethylideneamino)methyliodanuidylmethyl]-16-(1H-imidazol-5-ylmethyl)-7-[2-(1H-indol-3-yl)ethyl]-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]azanium.

What is the SMILES notation for [13-benzyl-22-[[2-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-10-[(diaminomethylideneamino)methyliodanuidylmethyl]-16-(1H-imidazol-5-ylmethyl)-7-[2-(1H-indol-3-yl)ethyl]-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]azanium?

The canonical SMILES for [13-benzyl-22-[[2-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-10-[(diaminomethylideneamino)methyliodanuidylmethyl]-16-(1H-imidazol-5-ylmethyl)-7-[2-(1H-indol-3-yl)ethyl]-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]azanium is CCC(C)C1NC(=O)N(CC(=O)NC2CSSCC(C([NH3+])=O)NC(=O)C(CCc3c[nH]c4ccccc34)NC(=O)C(C[I-]CN=C(N)N)NC(=O)C(Cc3ccccc3)NC(=O)C(Cc3cnc[nH]3)NC(=O)C(C)NC2=O)C1=O.

What is the InChIKey of [13-benzyl-22-[[2-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-10-[(diaminomethylideneamino)methyliodanuidylmethyl]-16-(1H-imidazol-5-ylmethyl)-7-[2-(1H-indol-3-yl)ethyl]-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]azanium?

The InChIKey is KKHUUEIQIIPEEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H66IN16O10S2/c1-4-26(2)40-48(76)67(50(77)66-40)21-39(68)60-38-23-79-78-22-37(41(52)69)65-43(71)33(15-14-29-19-56-32-13-9-8-12-31(29)32)61-46(74)36(18-51-24-57-49(53)54)64-44(72)34(16-28-10-6-5-7-11-28)63-45(73)35(17-30-20-55-25-58-30)62-42(70)27(3)59-47(38)75/h5-13,19-20,25-27,33-38,40,56H,4,14-18,21-24H2,1-3H3,(H2,52,69)(H,55,58)(H,59,75)(H,60,68)(H,61,74)(H,62,70)(H,63,73)(H,64,72)(H,65,71)(H,66,77)(H4,53,54,57)/q-1/p+1.

What are the key properties of [13-benzyl-22-[[2-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-10-[(diaminomethylideneamino)methyliodanuidylmethyl]-16-(1H-imidazol-5-ylmethyl)-7-[2-(1H-indol-3-yl)ethyl]-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]azanium?

[13-benzyl-22-[[2-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-10-[(diaminomethylideneamino)methyliodanuidylmethyl]-16-(1H-imidazol-5-ylmethyl)-7-[2-(1H-indol-3-yl)ethyl]-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]azanium has a molecular weight of 1243.23 g/mol, XLogP of -5.83, 17 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [13-benzyl-22-[[2-(4-butan-2-yl-2,5-dioxoimidazolidin-1-yl)acetyl]amino]-10-[(diaminomethylideneamino)methyliodanuidylmethyl]-16-(1H-imidazol-5-ylmethyl)-7-[2-(1H-indol-3-yl)ethyl]-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]azanium is sourced from PubChem (CID 163596607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).