(2R,5S,8R,11S,14S,17S,25S)-8-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,15,22,27,28-octaoxo-1,4,7,10,13,16,21,26-octazabicyclo[23.2.1]octacosane-17-carboxamide

C46H59N15O9 — CID 130410848

About (2R,5S,8R,11S,14S,17S,25S)-8-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,15,22,27,28-octaoxo-1,4,7,10,13,16,21,26-octazabicyclo[23.2.1]octacosane-17-carboxamide

(2R,5S,8R,11S,14S,17S,25S)-8-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,15,22,27,28-octaoxo-1,4,7,10,13,16,21,26-octazabicyclo[23.2.1]octacosane-17-carboxamide (PubChem CID 130410848) has the molecular formula C46H59N15O9 and a molecular weight of 966.07 g/mol. Its IUPAC name is (2R,5S,8R,11S,14S,17S,25S)-8-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,15,22,27,28-octaoxo-1,4,7,10,13,16,21,26-octazabicyclo[23.2.1]octacosane-17-carboxamide.

Molecular Properties

• Compound Name: (2R,5S,8R,11S,14S,17S,25S)-8-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,15,22,27,28-octaoxo-1,4,7,10,13,16,21,26-octazabicyclo[23.2.1]octacosane-17-carboxamide
• PubChem CID: 130410848
• Molecular Formula: C46H59N15O9
• Molecular Weight: 966.07 g/mol
• Exact Mass: 965.46
• IUPAC Name: (2R,5S,8R,11S,14S,17S,25S)-8-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,15,22,27,28-octaoxo-1,4,7,10,13,16,21,26-octazabicyclo[23.2.1]octacosane-17-carboxamide
• SMILES: C[C@@H]1C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)CCCNC(=O)CC[C@@H]2NC(=O)N1C2=O
• InChI: InChI=1S/C46H59N15O9/c1-25-39(64)57-36(21-28-23-50-24-54-28)43(68)58-34(19-26-9-3-2-4-10-26)41(66)56-32(14-8-18-52-45(48)49)40(65)59-35(20-27-22-53-30-12-6-5-11-29(27)30)42(67)55-31(38(47)63)13-7-17-51-37(62)16-15-33-44(69)61(25)46(70)60-33/h2-6,9-12,22-25,31-36,53H,7-8,13-21H2,1H3,(H2,47,63)(H,50,54)(H,51,62)(H,55,67)(H,56,66)(H,57,64)(H,58,68)(H,59,65)(H,60,70)(H4,48,49,52)/t25-,31+,32+,33+,34-,35+,36+/m1/s1
• InChIKey: LWCLKPURFPBDLT-ZOPIUNHZSA-N
• XLogP: -2.12
• TPSA: 375.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.07
LogP ≤ 5	-2.12
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', '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 (2R,5S,8R,11S,14S,17S,25S)-8-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,15,22,27,28-octaoxo-1,4,7,10,13,16,21,26-octazabicyclo[23.2.1]octacosane-17-carboxamide?

The IUPAC name of (2R,5S,8R,11S,14S,17S,25S)-8-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,15,22,27,28-octaoxo-1,4,7,10,13,16,21,26-octazabicyclo[23.2.1]octacosane-17-carboxamide (CID 130410848) is (2R,5S,8R,11S,14S,17S,25S)-8-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,15,22,27,28-octaoxo-1,4,7,10,13,16,21,26-octazabicyclo[23.2.1]octacosane-17-carboxamide.

What is the SMILES notation for (2R,5S,8R,11S,14S,17S,25S)-8-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,15,22,27,28-octaoxo-1,4,7,10,13,16,21,26-octazabicyclo[23.2.1]octacosane-17-carboxamide?

The canonical SMILES for (2R,5S,8R,11S,14S,17S,25S)-8-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,15,22,27,28-octaoxo-1,4,7,10,13,16,21,26-octazabicyclo[23.2.1]octacosane-17-carboxamide is C[C@@H]1C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(N)=O)CCCNC(=O)CC[C@@H]2NC(=O)N1C2=O.

What is the InChIKey of (2R,5S,8R,11S,14S,17S,25S)-8-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,15,22,27,28-octaoxo-1,4,7,10,13,16,21,26-octazabicyclo[23.2.1]octacosane-17-carboxamide?

The InChIKey is LWCLKPURFPBDLT-ZOPIUNHZSA-N. The full InChI is InChI=1S/C46H59N15O9/c1-25-39(64)57-36(21-28-23-50-24-54-28)43(68)58-34(19-26-9-3-2-4-10-26)41(66)56-32(14-8-18-52-45(48)49)40(65)59-35(20-27-22-53-30-12-6-5-11-29(27)30)42(67)55-31(38(47)63)13-7-17-51-37(62)16-15-33-44(69)61(25)46(70)60-33/h2-6,9-12,22-25,31-36,53H,7-8,13-21H2,1H3,(H2,47,63)(H,50,54)(H,51,62)(H,55,67)(H,56,66)(H,57,64)(H,58,68)(H,59,65)(H,60,70)(H4,48,49,52)/t25-,31+,32+,33+,34-,35+,36+/m1/s1.

What are the key properties of (2R,5S,8R,11S,14S,17S,25S)-8-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,15,22,27,28-octaoxo-1,4,7,10,13,16,21,26-octazabicyclo[23.2.1]octacosane-17-carboxamide?

(2R,5S,8R,11S,14S,17S,25S)-8-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,15,22,27,28-octaoxo-1,4,7,10,13,16,21,26-octazabicyclo[23.2.1]octacosane-17-carboxamide has a molecular weight of 966.07 g/mol, XLogP of -2.12, 11 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,8R,11S,14S,17S,25S)-8-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-2-methyl-3,6,9,12,15,22,27,28-octaoxo-1,4,7,10,13,16,21,26-octazabicyclo[23.2.1]octacosane-17-carboxamide is sourced from PubChem (CID 130410848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).