1-[3-[(1R,10S,13R,16S,19R,22R,31S,34R,37S,40S)-13,34-dibenzyl-16-(3-carbamimidamidopropyl)-19,40-bis(1H-indol-3-ylmethyl)-4,4,25,25-tetramethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-37-yl]propyl]guanidine

C79H101N17O12S2 — CID 157105836

About 1-[3-[(1R,10S,13R,16S,19R,22R,31S,34R,37S,40S)-13,34-dibenzyl-16-(3-carbamimidamidopropyl)-19,40-bis(1H-indol-3-ylmethyl)-4,4,25,25-tetramethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-37-yl]propyl]guanidine

1-[3-[(1R,10S,13R,16S,19R,22R,31S,34R,37S,40S)-13,34-dibenzyl-16-(3-carbamimidamidopropyl)-19,40-bis(1H-indol-3-ylmethyl)-4,4,25,25-tetramethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-37-yl]propyl]guanidine (PubChem CID 157105836) has the molecular formula C79H101N17O12S2 and a molecular weight of 1544.92 g/mol. Its IUPAC name is 1-[3-[(1R,10S,13R,16S,19R,22R,31S,34R,37S,40S)-13,34-dibenzyl-16-(3-carbamimidamidopropyl)-19,40-bis(1H-indol-3-ylmethyl)-4,4,25,25-tetramethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-37-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-[(1R,10S,13R,16S,19R,22R,31S,34R,37S,40S)-13,34-dibenzyl-16-(3-carbamimidamidopropyl)-19,40-bis(1H-indol-3-ylmethyl)-4,4,25,25-tetramethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-37-yl]propyl]guanidine
• PubChem CID: 157105836
• Molecular Formula: C79H101N17O12S2
• Molecular Weight: 1544.92 g/mol
• Exact Mass: 1543.73
• IUPAC Name: 1-[3-[(1R,10S,13R,16S,19R,22R,31S,34R,37S,40S)-13,34-dibenzyl-16-(3-carbamimidamidopropyl)-19,40-bis(1H-indol-3-ylmethyl)-4,4,25,25-tetramethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-37-yl]propyl]guanidine
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)C(C)(C)NC(=O)[C@@H]2CSSC[C@H](CC(=O)[C@H](Cc3c[nH]c4ccccc34)CC1=O)C(=O)CC(C)(C)C(=O)N1CCC[C@H]1C(=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/C79H101N17O12S2/c1-78(2)41-66(99)51-40-64(97)48(37-49-42-86-54-25-13-11-23-52(49)54)39-65(98)56(27-15-31-84-76(80)81)88-68(101)58(35-46-19-7-5-8-20-46)91-73(106)63-30-18-34-96(63)75(108)79(3,4)94-71(104)61(45-110-109-44-51)93-70(103)60(38-50-43-87-55-26-14-12-24-53(50)55)90-67(100)57(28-16-32-85-77(82)83)89-69(102)59(36-47-21-9-6-10-22-47)92-72(105)62-29-17-33-95(62)74(78)107/h5-14,19-26,42-43,48,51,56-63,86-87H,15-18,27-41,44-45H2,1-4H3,(H,88,101)(H,89,102)(H,90,100)(H,91,106)(H,92,105)(H,93,103)(H,94,104)(H4,80,81,84)(H4,82,83,85)/t48-,51+,56+,57+,58-,59-,60+,61+,62+,63+/m1/s1
• InChIKey: AGHFIYMTHZOSAI-HZZHUTLOSA-N
• XLogP: 3.78
• TPSA: 450.91 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1544.92
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

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,10S,13R,16S,19R,22R,31S,34R,37S,40S)-13,34-dibenzyl-16-(3-carbamimidamidopropyl)-19,40-bis(1H-indol-3-ylmethyl)-4,4,25,25-tetramethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-37-yl]propyl]guanidine?

The IUPAC name of 1-[3-[(1R,10S,13R,16S,19R,22R,31S,34R,37S,40S)-13,34-dibenzyl-16-(3-carbamimidamidopropyl)-19,40-bis(1H-indol-3-ylmethyl)-4,4,25,25-tetramethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-37-yl]propyl]guanidine (CID 157105836) is 1-[3-[(1R,10S,13R,16S,19R,22R,31S,34R,37S,40S)-13,34-dibenzyl-16-(3-carbamimidamidopropyl)-19,40-bis(1H-indol-3-ylmethyl)-4,4,25,25-tetramethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-37-yl]propyl]guanidine.

What is the SMILES notation for 1-[3-[(1R,10S,13R,16S,19R,22R,31S,34R,37S,40S)-13,34-dibenzyl-16-(3-carbamimidamidopropyl)-19,40-bis(1H-indol-3-ylmethyl)-4,4,25,25-tetramethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-37-yl]propyl]guanidine?

The canonical SMILES for 1-[3-[(1R,10S,13R,16S,19R,22R,31S,34R,37S,40S)-13,34-dibenzyl-16-(3-carbamimidamidopropyl)-19,40-bis(1H-indol-3-ylmethyl)-4,4,25,25-tetramethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-37-yl]propyl]guanidine is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)C(C)(C)NC(=O)[C@@H]2CSSC[C@H](CC(=O)[C@H](Cc3c[nH]c4ccccc34)CC1=O)C(=O)CC(C)(C)C(=O)N1CCC[C@H]1C(=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,10S,13R,16S,19R,22R,31S,34R,37S,40S)-13,34-dibenzyl-16-(3-carbamimidamidopropyl)-19,40-bis(1H-indol-3-ylmethyl)-4,4,25,25-tetramethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-37-yl]propyl]guanidine?

The InChIKey is AGHFIYMTHZOSAI-HZZHUTLOSA-N. The full InChI is InChI=1S/C79H101N17O12S2/c1-78(2)41-66(99)51-40-64(97)48(37-49-42-86-54-25-13-11-23-52(49)54)39-65(98)56(27-15-31-84-76(80)81)88-68(101)58(35-46-19-7-5-8-20-46)91-73(106)63-30-18-34-96(63)75(108)79(3,4)94-71(104)61(45-110-109-44-51)93-70(103)60(38-50-43-87-55-26-14-12-24-53(50)55)90-67(100)57(28-16-32-85-77(82)83)89-69(102)59(36-47-21-9-6-10-22-47)92-72(105)62-29-17-33-95(62)74(78)107/h5-14,19-26,42-43,48,51,56-63,86-87H,15-18,27-41,44-45H2,1-4H3,(H,88,101)(H,89,102)(H,90,100)(H,91,106)(H,92,105)(H,93,103)(H,94,104)(H4,80,81,84)(H4,82,83,85)/t48-,51+,56+,57+,58-,59-,60+,61+,62+,63+/m1/s1.

What are the key properties of 1-[3-[(1R,10S,13R,16S,19R,22R,31S,34R,37S,40S)-13,34-dibenzyl-16-(3-carbamimidamidopropyl)-19,40-bis(1H-indol-3-ylmethyl)-4,4,25,25-tetramethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-37-yl]propyl]guanidine?

1-[3-[(1R,10S,13R,16S,19R,22R,31S,34R,37S,40S)-13,34-dibenzyl-16-(3-carbamimidamidopropyl)-19,40-bis(1H-indol-3-ylmethyl)-4,4,25,25-tetramethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-37-yl]propyl]guanidine has a molecular weight of 1544.92 g/mol, XLogP of 3.78, 16 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(1R,10S,13R,16S,19R,22R,31S,34R,37S,40S)-13,34-dibenzyl-16-(3-carbamimidamidopropyl)-19,40-bis(1H-indol-3-ylmethyl)-4,4,25,25-tetramethyl-2,5,11,14,17,20,23,26,32,35,38,41-dodecaoxo-44,45-dithia-3,6,12,15,27,33,36,39,42-nonazatetracyclo[20.20.4.06,10.027,31]hexatetracontan-37-yl]propyl]guanidine is sourced from PubChem (CID 157105836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).