1-[3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-16-(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-17,31-dimethyl-34-(naphthalen-2-ylmethyl)-3,6,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-47,48-dithia-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecazatricyclo[26.17.4.07,11]nonatetracontan-37-yl]propyl]guanidine

C91H117N25O15S2 — CID 166631345

IUPAC1-[3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-16-(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-17,31-dimethyl-34-(naphthalen-2-ylmethyl)-3,6,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-47,48-dithia-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecazatricyclo[26.17.4.07,11]nonatetracontan-37-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]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2
InChIInChI=1S/C91H117N25O15S2/c1-6-50(2)74-86(128)112-70-46-132-133-47-71(111-76(118)51(3)103-78(120)65(39-55-31-32-56-24-13-14-25-57(56)36-55)105-77(119)63(28-17-33-98-90(92)93)104-79(121)64(37-53-20-9-7-10-21-53)106-80(122)66(107-82(70)124)41-59-44-96-48-101-59)83(125)114-75(52(4)117)87(129)108-67(42-60-45-97-49-102-60)81(123)109-68(38-54-22-11-8-12-23-54)88(130)115(5)72(29-18-34-99-91(94)95)84(126)110-69(40-58-43-100-62-27-16-15-26-61(58)62)89(131)116-35-19-30-73(116)85(127)113-74/h7-16,20-27,31-32,36,43-45,48-52,63-75,100,117H,6,17-19,28-30,33-35,37-42,46-47H2,1-5H3,(H,96,101)(H,97,102)(H,103,120)(H,104,121)(H,105,119)(H,106,122)(H,107,124)(H,108,129)(H,109,123)(H,110,126)(H,111,118)(H,112,128)(H,113,127)(H,114,125)(H4,92,93,98)(H4,94,95,99)/t50-,51-,52+,63-,64+,65-,66-,67-,68+,69-,70-,71-,72-,73-,74-,75-/m0/s1
InChIKeyAPHPBWUTFHDTLW-UQNCHQIHSA-N
MW1865.23 g/mol
LogP-0.46
Rot. Bonds23

About 1-[3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-16-(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-17,31-dimethyl-34-(naphthalen-2-ylmethyl)-3,6,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-47,48-dithia-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecazatricyclo[26.17.4.07,11]nonatetracontan-37-yl]propyl]guanidine

1-[3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-16-(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-17,31-dimethyl-34-(naphthalen-2-ylmethyl)-3,6,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-47,48-dithia-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecazatricyclo[26.17.4.07,11]nonatetracontan-37-yl]propyl]guanidine (PubChem CID 166631345) has the molecular formula C91H117N25O15S2 and a molecular weight of 1865.23 g/mol. Its IUPAC name is 1-[3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-16-(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-17,31-dimethyl-34-(naphthalen-2-ylmethyl)-3,6,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-47,48-dithia-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecazatricyclo[26.17.4.07,11]nonatetracontan-37-yl]propyl]guanidine.

Molecular Properties

Compound Name1-[3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-16-(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-17,31-dimethyl-34-(naphthalen-2-ylmethyl)-3,6,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-47,48-dithia-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecazatricyclo[26.17.4.07,11]nonatetracontan-37-yl]propyl]guanidine
PubChem CID166631345
Molecular FormulaC91H117N25O15S2
Molecular Weight1865.23 g/mol
Exact Mass1863.86
IUPAC Name1-[3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-16-(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-17,31-dimethyl-34-(naphthalen-2-ylmethyl)-3,6,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-47,48-dithia-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecazatricyclo[26.17.4.07,11]nonatetracontan-37-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]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2
InChIInChI=1S/C91H117N25O15S2/c1-6-50(2)74-86(128)112-70-46-132-133-47-71(111-76(118)51(3)103-78(120)65(39-55-31-32-56-24-13-14-25-57(56)36-55)105-77(119)63(28-17-33-98-90(92)93)104-79(121)64(37-53-20-9-7-10-21-53)106-80(122)66(107-82(70)124)41-59-44-96-48-101-59)83(125)114-75(52(4)117)87(129)108-67(42-60-45-97-49-102-60)81(123)109-68(38-54-22-11-8-12-23-54)88(130)115(5)72(29-18-34-99-91(94)95)84(126)110-69(40-58-43-100-62-27-16-15-26-61(58)62)89(131)116-35-19-30-73(116)85(127)113-74/h7-16,20-27,31-32,36,43-45,48-52,63-75,100,117H,6,17-19,28-30,33-35,37-42,46-47H2,1-5H3,(H,96,101)(H,97,102)(H,103,120)(H,104,121)(H,105,119)(H,106,122)(H,107,124)(H,108,129)(H,109,123)(H,110,126)(H,111,118)(H,112,128)(H,113,127)(H,114,125)(H4,92,93,98)(H4,94,95,99)/t50-,51-,52+,63-,64+,65-,66-,67-,68+,69-,70-,71-,72-,73-,74-,75-/m0/s1
InChIKeyAPHPBWUTFHDTLW-UQNCHQIHSA-N
XLogP-0.46
TPSA607.00 Ų
H-Bond Donors22
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001865.23
LogP ≤ 5-0.46
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1021

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'}

Analyze 1-[3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-16-(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-17,31-dimethyl-34-(naphthalen-2-ylmethyl)-3,6,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-47,48-dithia-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecazatricyclo[26.17.4.07,11]nonatetracontan-37-yl]propyl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-16-(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-17,31-dimethyl-34-(naphthalen-2-ylmethyl)-3,6,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-47,48-dithia-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecazatricyclo[26.17.4.07,11]nonatetracontan-37-yl]propyl]guanidine?
The IUPAC name of 1-[3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-16-(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-17,31-dimethyl-34-(naphthalen-2-ylmethyl)-3,6,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-47,48-dithia-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecazatricyclo[26.17.4.07,11]nonatetracontan-37-yl]propyl]guanidine (CID 166631345) is 1-[3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-16-(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-17,31-dimethyl-34-(naphthalen-2-ylmethyl)-3,6,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-47,48-dithia-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecazatricyclo[26.17.4.07,11]nonatetracontan-37-yl]propyl]guanidine.
What is the SMILES notation for 1-[3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-16-(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-17,31-dimethyl-34-(naphthalen-2-ylmethyl)-3,6,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-47,48-dithia-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecazatricyclo[26.17.4.07,11]nonatetracontan-37-yl]propyl]guanidine?
The canonical SMILES for 1-[3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-16-(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-17,31-dimethyl-34-(naphthalen-2-ylmethyl)-3,6,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-47,48-dithia-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecazatricyclo[26.17.4.07,11]nonatetracontan-37-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]2CSSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2.
What is the InChIKey of 1-[3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-16-(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-17,31-dimethyl-34-(naphthalen-2-ylmethyl)-3,6,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-47,48-dithia-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecazatricyclo[26.17.4.07,11]nonatetracontan-37-yl]propyl]guanidine?
The InChIKey is APHPBWUTFHDTLW-UQNCHQIHSA-N. The full InChI is InChI=1S/C91H117N25O15S2/c1-6-50(2)74-86(128)112-70-46-132-133-47-71(111-76(118)51(3)103-78(120)65(39-55-31-32-56-24-13-14-25-57(56)36-55)105-77(119)63(28-17-33-98-90(92)93)104-79(121)64(37-53-20-9-7-10-21-53)106-80(122)66(107-82(70)124)41-59-44-96-48-101-59)83(125)114-75(52(4)117)87(129)108-67(42-60-45-97-49-102-60)81(123)109-68(38-54-22-11-8-12-23-54)88(130)115(5)72(29-18-34-99-91(94)95)84(126)110-69(40-58-43-100-62-27-16-15-26-61(58)62)89(131)116-35-19-30-73(116)85(127)113-74/h7-16,20-27,31-32,36,43-45,48-52,63-75,100,117H,6,17-19,28-30,33-35,37-42,46-47H2,1-5H3,(H,96,101)(H,97,102)(H,103,120)(H,104,121)(H,105,119)(H,106,122)(H,107,124)(H,108,129)(H,109,123)(H,110,126)(H,111,118)(H,112,128)(H,113,127)(H,114,125)(H4,92,93,98)(H4,94,95,99)/t50-,51-,52+,63-,64+,65-,66-,67-,68+,69-,70-,71-,72-,73-,74-,75-/m0/s1.
What are the key properties of 1-[3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-16-(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-17,31-dimethyl-34-(naphthalen-2-ylmethyl)-3,6,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-47,48-dithia-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecazatricyclo[26.17.4.07,11]nonatetracontan-37-yl]propyl]guanidine?
1-[3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-16-(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-17,31-dimethyl-34-(naphthalen-2-ylmethyl)-3,6,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-47,48-dithia-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecazatricyclo[26.17.4.07,11]nonatetracontan-37-yl]propyl]guanidine has a molecular weight of 1865.23 g/mol, XLogP of -0.46, 23 rotatable bonds, 22 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-16-(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13-(1H-indol-3-ylmethyl)-17,31-dimethyl-34-(naphthalen-2-ylmethyl)-3,6,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-47,48-dithia-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecazatricyclo[26.17.4.07,11]nonatetracontan-37-yl]propyl]guanidine is sourced from PubChem (CID 166631345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).