(6R,9S,18S,21S)-21-amino-9-[[4-(diaminomethylideneamino)phenyl]methyl]-15-[3-(diaminomethylideneamino)propyl]-18-(2-methylpropyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide

C35H56N16O6 — CID 167246424

About (6R,9S,18S,21S)-21-amino-9-[[4-(diaminomethylideneamino)phenyl]methyl]-15-[3-(diaminomethylideneamino)propyl]-18-(2-methylpropyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide

(6R,9S,18S,21S)-21-amino-9-[[4-(diaminomethylideneamino)phenyl]methyl]-15-[3-(diaminomethylideneamino)propyl]-18-(2-methylpropyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide (PubChem CID 167246424) has the molecular formula C35H56N16O6 and a molecular weight of 796.94 g/mol. Its IUPAC name is (6R,9S,18S,21S)-21-amino-9-[[4-(diaminomethylideneamino)phenyl]methyl]-15-[3-(diaminomethylideneamino)propyl]-18-(2-methylpropyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide.

Molecular Properties

• Compound Name: (6R,9S,18S,21S)-21-amino-9-[[4-(diaminomethylideneamino)phenyl]methyl]-15-[3-(diaminomethylideneamino)propyl]-18-(2-methylpropyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide
• PubChem CID: 167246424
• Molecular Formula: C35H56N16O6
• Molecular Weight: 796.94 g/mol
• Exact Mass: 796.46
• IUPAC Name: (6R,9S,18S,21S)-21-amino-9-[[4-(diaminomethylideneamino)phenyl]methyl]-15-[3-(diaminomethylideneamino)propyl]-18-(2-methylpropyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](N)Cc2cn(nn2)CCCC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccc(N=C(N)N)cc2)NC(=O)CNC(=O)C(CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C35H56N16O6/c1-19(2)14-26-32(56)47-25(7-5-12-42-34(38)39)31(55)43-17-28(52)45-27(15-20-8-10-21(11-9-20)44-35(40)41)33(57)46-24(29(37)53)6-3-4-13-51-18-22(49-50-51)16-23(36)30(54)48-26/h8-11,18-19,23-27H,3-7,12-17,36H2,1-2H3,(H2,37,53)(H,43,55)(H,45,52)(H,46,57)(H,47,56)(H,48,54)(H4,38,39,42)(H4,40,41,44)/t23-,24+,25?,26-,27-/m0/s1
• InChIKey: FVKKLHHTXHUIIV-FJDJSMGUSA-N
• XLogP: -3.88
• TPSA: 374.12 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.94
LogP ≤ 5	-3.88
H-Bond Donors ≤ 5	11
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 (6R,9S,18S,21S)-21-amino-9-[[4-(diaminomethylideneamino)phenyl]methyl]-15-[3-(diaminomethylideneamino)propyl]-18-(2-methylpropyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide?

The IUPAC name of (6R,9S,18S,21S)-21-amino-9-[[4-(diaminomethylideneamino)phenyl]methyl]-15-[3-(diaminomethylideneamino)propyl]-18-(2-methylpropyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide (CID 167246424) is (6R,9S,18S,21S)-21-amino-9-[[4-(diaminomethylideneamino)phenyl]methyl]-15-[3-(diaminomethylideneamino)propyl]-18-(2-methylpropyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide.

What is the SMILES notation for (6R,9S,18S,21S)-21-amino-9-[[4-(diaminomethylideneamino)phenyl]methyl]-15-[3-(diaminomethylideneamino)propyl]-18-(2-methylpropyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide?

The canonical SMILES for (6R,9S,18S,21S)-21-amino-9-[[4-(diaminomethylideneamino)phenyl]methyl]-15-[3-(diaminomethylideneamino)propyl]-18-(2-methylpropyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide is CC(C)C[C@@H]1NC(=O)[C@@H](N)Cc2cn(nn2)CCCC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccc(N=C(N)N)cc2)NC(=O)CNC(=O)C(CCCN=C(N)N)NC1=O.

What is the InChIKey of (6R,9S,18S,21S)-21-amino-9-[[4-(diaminomethylideneamino)phenyl]methyl]-15-[3-(diaminomethylideneamino)propyl]-18-(2-methylpropyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide?

The InChIKey is FVKKLHHTXHUIIV-FJDJSMGUSA-N. The full InChI is InChI=1S/C35H56N16O6/c1-19(2)14-26-32(56)47-25(7-5-12-42-34(38)39)31(55)43-17-28(52)45-27(15-20-8-10-21(11-9-20)44-35(40)41)33(57)46-24(29(37)53)6-3-4-13-51-18-22(49-50-51)16-23(36)30(54)48-26/h8-11,18-19,23-27H,3-7,12-17,36H2,1-2H3,(H2,37,53)(H,43,55)(H,45,52)(H,46,57)(H,47,56)(H,48,54)(H4,38,39,42)(H4,40,41,44)/t23-,24+,25?,26-,27-/m0/s1.

What are the key properties of (6R,9S,18S,21S)-21-amino-9-[[4-(diaminomethylideneamino)phenyl]methyl]-15-[3-(diaminomethylideneamino)propyl]-18-(2-methylpropyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide?

(6R,9S,18S,21S)-21-amino-9-[[4-(diaminomethylideneamino)phenyl]methyl]-15-[3-(diaminomethylideneamino)propyl]-18-(2-methylpropyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide has a molecular weight of 796.94 g/mol, XLogP of -3.88, 10 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9S,18S,21S)-21-amino-9-[[4-(diaminomethylideneamino)phenyl]methyl]-15-[3-(diaminomethylideneamino)propyl]-18-(2-methylpropyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,24,25-octazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide is sourced from PubChem (CID 167246424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).