(4R,10S,13S,16R,22S,25S,28R)-28-acetamido-25-butyl-13,22-bis[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide

C58H79N19O10S2 — CID 175663184

About (4R,10S,13S,16R,22S,25S,28R)-28-acetamido-25-butyl-13,22-bis[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide

(4R,10S,13S,16R,22S,25S,28R)-28-acetamido-25-butyl-13,22-bis[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide (PubChem CID 175663184) has the molecular formula C58H79N19O10S2 and a molecular weight of 1266.53 g/mol. Its IUPAC name is (4R,10S,13S,16R,22S,25S,28R)-28-acetamido-25-butyl-13,22-bis[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide.

Molecular Properties

• Compound Name: (4R,10S,13S,16R,22S,25S,28R)-28-acetamido-25-butyl-13,22-bis[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide
• PubChem CID: 175663184
• Molecular Formula: C58H79N19O10S2
• Molecular Weight: 1266.53 g/mol
• Exact Mass: 1265.57
• IUPAC Name: (4R,10S,13S,16R,22S,25S,28R)-28-acetamido-25-butyl-13,22-bis[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide
• SMILES: CCCC[C@@H]1NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)C(Cc2cnc[nH]2)NC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C58H79N19O10S2/c1-3-4-14-40-51(82)72-41(16-9-20-65-57(60)61)53(84)77-45(25-37-27-64-31-69-37)55(86)75-43(23-33-18-19-34-11-5-6-12-35(34)22-33)54(85)73-42(17-10-21-66-58(62)63)52(83)76-44(24-36-26-67-39-15-8-7-13-38(36)39)50(81)68-28-48(79)71-46(49(59)80)29-88-89-30-47(56(87)74-40)70-32(2)78/h5-8,11-13,15,18-19,22,26-27,31,40-47,67H,3-4,9-10,14,16-17,20-21,23-25,28-30H2,1-2H3,(H2,59,80)(H,64,69)(H,68,81)(H,70,78)(H,71,79)(H,72,82)(H,73,85)(H,74,87)(H,75,86)(H,76,83)(H,77,84)(H4,60,61,65)(H4,62,63,66)/t40-,41-,42-,43+,44-,45?,46-,47-/m0/s1
• InChIKey: PUOCNCOPVAOMDE-AMFMPAONSA-N
• XLogP: -1.74
• TPSA: 478.26 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1266.53
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 (4R,10S,13S,16R,22S,25S,28R)-28-acetamido-25-butyl-13,22-bis[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide?

The IUPAC name of (4R,10S,13S,16R,22S,25S,28R)-28-acetamido-25-butyl-13,22-bis[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide (CID 175663184) is (4R,10S,13S,16R,22S,25S,28R)-28-acetamido-25-butyl-13,22-bis[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide.

What is the SMILES notation for (4R,10S,13S,16R,22S,25S,28R)-28-acetamido-25-butyl-13,22-bis[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide?

The canonical SMILES for (4R,10S,13S,16R,22S,25S,28R)-28-acetamido-25-butyl-13,22-bis[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide is CCCC[C@@H]1NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)C(Cc2cnc[nH]2)NC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of (4R,10S,13S,16R,22S,25S,28R)-28-acetamido-25-butyl-13,22-bis[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide?

The InChIKey is PUOCNCOPVAOMDE-AMFMPAONSA-N. The full InChI is InChI=1S/C58H79N19O10S2/c1-3-4-14-40-51(82)72-41(16-9-20-65-57(60)61)53(84)77-45(25-37-27-64-31-69-37)55(86)75-43(23-33-18-19-34-11-5-6-12-35(34)22-33)54(85)73-42(17-10-21-66-58(62)63)52(83)76-44(24-36-26-67-39-15-8-7-13-38(36)39)50(81)68-28-48(79)71-46(49(59)80)29-88-89-30-47(56(87)74-40)70-32(2)78/h5-8,11-13,15,18-19,22,26-27,31,40-47,67H,3-4,9-10,14,16-17,20-21,23-25,28-30H2,1-2H3,(H2,59,80)(H,64,69)(H,68,81)(H,70,78)(H,71,79)(H,72,82)(H,73,85)(H,74,87)(H,75,86)(H,76,83)(H,77,84)(H4,60,61,65)(H4,62,63,66)/t40-,41-,42-,43+,44-,45?,46-,47-/m0/s1.

What are the key properties of (4R,10S,13S,16R,22S,25S,28R)-28-acetamido-25-butyl-13,22-bis[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide?

(4R,10S,13S,16R,22S,25S,28R)-28-acetamido-25-butyl-13,22-bis[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide has a molecular weight of 1266.53 g/mol, XLogP of -1.74, 19 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,10S,13S,16R,22S,25S,28R)-28-acetamido-25-butyl-13,22-bis[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24,27-octaoxo-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carboxamide is sourced from PubChem (CID 175663184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).