1-[3-[(1R,4S,7S,10R,13R,16S,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7-(3-carbamimidamidopropyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-16,34-di(propan-2-yl)-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]propyl]guanidine

C84H106N20O12S2 — CID 157495002

About 1-[3-[(1R,4S,7S,10R,13R,16S,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7-(3-carbamimidamidopropyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-16,34-di(propan-2-yl)-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]propyl]guanidine

1-[3-[(1R,4S,7S,10R,13R,16S,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7-(3-carbamimidamidopropyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-16,34-di(propan-2-yl)-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]propyl]guanidine (PubChem CID 157495002) has the molecular formula C84H106N20O12S2 and a molecular weight of 1652.03 g/mol. Its IUPAC name is 1-[3-[(1R,4S,7S,10R,13R,16S,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7-(3-carbamimidamidopropyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-16,34-di(propan-2-yl)-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-[(1R,4S,7S,10R,13R,16S,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7-(3-carbamimidamidopropyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-16,34-di(propan-2-yl)-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]propyl]guanidine
• PubChem CID: 157495002
• Molecular Formula: C84H106N20O12S2
• Molecular Weight: 1652.03 g/mol
• Exact Mass: 1650.77
• IUPAC Name: 1-[3-[(1R,4S,7S,10R,13R,16S,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7-(3-carbamimidamidopropyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-16,34-di(propan-2-yl)-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]propyl]guanidine
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSSC[C@H](CC(=O)[C@H](Cc3c[nH]c4ccccc34)CC1=O)C(=O)C[C@@H](C(C)C)C(=O)C[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
• InChI: InChI=1S/C84H106N20O12S2/c1-47(2)60-38-71(106)55-36-70(105)51(31-53-39-93-61-23-13-11-21-58(53)61)34-73(108)63(25-15-27-91-83(85)86)97-77(111)66(30-50-19-9-6-10-20-50)100-80(114)68(37-57-42-90-46-96-57)102-82(116)74(48(3)4)104-81(115)69(44-118-117-43-55)103-79(113)67(33-54-40-94-62-24-14-12-22-59(54)62)101-76(110)64(26-16-28-92-84(87)88)98-78(112)65(29-49-17-7-5-8-18-49)99-75(109)52(35-72(60)107)32-56-41-89-45-95-56/h5-14,17-24,39-42,45-48,51-52,55,60,63-69,74,93-94H,15-16,25-38,43-44H2,1-4H3,(H,89,95)(H,90,96)(H,97,111)(H,98,112)(H,99,109)(H,100,114)(H,101,110)(H,102,116)(H,103,113)(H,104,115)(H4,85,86,91)(H4,87,88,92)/t51-,52-,55+,60+,63+,64+,65-,66-,67+,68+,69+,74+/m1/s1
• InChIKey: BXSKDOHOUZUSIY-WJBZGNOBSA-N
• XLogP: 4.28
• TPSA: 513.82 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1652.03
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	18

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 1-[3-[(1R,4S,7S,10R,13R,16S,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7-(3-carbamimidamidopropyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-16,34-di(propan-2-yl)-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]propyl]guanidine?

The IUPAC name of 1-[3-[(1R,4S,7S,10R,13R,16S,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7-(3-carbamimidamidopropyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-16,34-di(propan-2-yl)-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]propyl]guanidine (CID 157495002) is 1-[3-[(1R,4S,7S,10R,13R,16S,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7-(3-carbamimidamidopropyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-16,34-di(propan-2-yl)-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]propyl]guanidine.

What is the SMILES notation for 1-[3-[(1R,4S,7S,10R,13R,16S,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7-(3-carbamimidamidopropyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-16,34-di(propan-2-yl)-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]propyl]guanidine?

The canonical SMILES for 1-[3-[(1R,4S,7S,10R,13R,16S,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7-(3-carbamimidamidopropyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-16,34-di(propan-2-yl)-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]propyl]guanidine is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSSC[C@H](CC(=O)[C@H](Cc3c[nH]c4ccccc34)CC1=O)C(=O)C[C@@H](C(C)C)C(=O)C[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2.

What is the InChIKey of 1-[3-[(1R,4S,7S,10R,13R,16S,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7-(3-carbamimidamidopropyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-16,34-di(propan-2-yl)-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]propyl]guanidine?

The InChIKey is BXSKDOHOUZUSIY-WJBZGNOBSA-N. The full InChI is InChI=1S/C84H106N20O12S2/c1-47(2)60-38-71(106)55-36-70(105)51(31-53-39-93-61-23-13-11-21-58(53)61)34-73(108)63(25-15-27-91-83(85)86)97-77(111)66(30-50-19-9-6-10-20-50)100-80(114)68(37-57-42-90-46-96-57)102-82(116)74(48(3)4)104-81(115)69(44-118-117-43-55)103-79(113)67(33-54-40-94-62-24-14-12-22-59(54)62)101-76(110)64(26-16-28-92-84(87)88)98-78(112)65(29-49-17-7-5-8-18-49)99-75(109)52(35-72(60)107)32-56-41-89-45-95-56/h5-14,17-24,39-42,45-48,51-52,55,60,63-69,74,93-94H,15-16,25-38,43-44H2,1-4H3,(H,89,95)(H,90,96)(H,97,111)(H,98,112)(H,99,109)(H,100,114)(H,101,110)(H,102,116)(H,103,113)(H,104,115)(H4,85,86,91)(H4,87,88,92)/t51-,52-,55+,60+,63+,64+,65-,66-,67+,68+,69+,74+/m1/s1.

What are the key properties of 1-[3-[(1R,4S,7S,10R,13R,16S,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7-(3-carbamimidamidopropyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-16,34-di(propan-2-yl)-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]propyl]guanidine?

1-[3-[(1R,4S,7S,10R,13R,16S,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7-(3-carbamimidamidopropyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-16,34-di(propan-2-yl)-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]propyl]guanidine has a molecular weight of 1652.03 g/mol, XLogP of 4.28, 22 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(1R,4S,7S,10R,13R,16S,19R,22R,25S,28R,31S,34S)-10,28-dibenzyl-7-(3-carbamimidamidopropyl)-13,31-bis(1H-imidazol-4-ylmethyl)-4,22-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-16,34-di(propan-2-yl)-38,39-dithia-2,5,8,11,26,29,32,35-octazabicyclo[17.17.4]tetracontan-25-yl]propyl]guanidine is sourced from PubChem (CID 157495002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).