(2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide

C43H57N13O7 — CID 11535237

About (2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide

(2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide (PubChem CID 11535237) has the molecular formula C43H57N13O7 and a molecular weight of 868.01 g/mol. Its IUPAC name is (2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide.

Molecular Properties

• Compound Name: (2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
• PubChem CID: 11535237
• Molecular Formula: C43H57N13O7
• Molecular Weight: 868.01 g/mol
• Exact Mass: 867.45
• IUPAC Name: (2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
• SMILES: CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
• InChI: InChI=1S/C43H57N13O7/c1-2-3-13-31-38(59)56-35(21-27-23-47-24-50-27)42(63)54-33(19-25-10-5-4-6-11-25)40(61)53-32(15-9-18-48-43(45)46)39(60)55-34(20-26-22-49-29-14-8-7-12-28(26)29)41(62)52-30(37(44)58)16-17-36(57)51-31/h4-8,10-12,14,22-24,30-35,49H,2-3,9,13,15-21H2,1H3,(H2,44,58)(H,47,50)(H,51,57)(H,52,62)(H,53,61)(H,54,63)(H,55,60)(H,56,59)(H4,45,46,48)/t30-,31-,32-,33+,34-,35-/m0/s1
• InChIKey: JWVUTJWCWBNVDW-CXJNCMCBSA-N
• XLogP: -0.65
• TPSA: 326.56 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.01
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	9

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 (2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide?

The IUPAC name of (2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide (CID 11535237) is (2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide.

What is the SMILES notation for (2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide?

The canonical SMILES for (2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide is CCCC[C@@H]1NC(=O)CC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O.

What is the InChIKey of (2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide?

The InChIKey is JWVUTJWCWBNVDW-CXJNCMCBSA-N. The full InChI is InChI=1S/C43H57N13O7/c1-2-3-13-31-38(59)56-35(21-27-23-47-24-50-27)42(63)54-33(19-25-10-5-4-6-11-25)40(61)53-32(15-9-18-48-43(45)46)39(60)55-34(20-26-22-49-29-14-8-7-12-28(26)29)41(62)52-30(37(44)58)16-17-36(57)51-31/h4-8,10-12,14,22-24,30-35,49H,2-3,9,13,15-21H2,1H3,(H2,44,58)(H,47,50)(H,51,57)(H,52,62)(H,53,61)(H,54,63)(H,55,60)(H,56,59)(H4,45,46,48)/t30-,31-,32-,33+,34-,35-/m0/s1.

What are the key properties of (2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide?

(2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide has a molecular weight of 868.01 g/mol, XLogP of -0.65, 14 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide is sourced from PubChem (CID 11535237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).