1-[3-[(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-21-(4-aminobutyl)-30,36-bis[(2S)-butan-2-yl]-9,12,18,27,33-pentakis(3-carbamimidamidopropyl)-42-(1H-indol-2-ylmethyl)-24-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-39-yl]propyl]guanidine

C92H151N35O14 — CID 134149526

About 1-[3-[(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-21-(4-aminobutyl)-30,36-bis[(2S)-butan-2-yl]-9,12,18,27,33-pentakis(3-carbamimidamidopropyl)-42-(1H-indol-2-ylmethyl)-24-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-39-yl]propyl]guanidine

1-[3-[(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-21-(4-aminobutyl)-30,36-bis[(2S)-butan-2-yl]-9,12,18,27,33-pentakis(3-carbamimidamidopropyl)-42-(1H-indol-2-ylmethyl)-24-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-39-yl]propyl]guanidine (PubChem CID 134149526) has the molecular formula C92H151N35O14 and a molecular weight of 1971.45 g/mol. Its IUPAC name is 1-[3-[(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-21-(4-aminobutyl)-30,36-bis[(2S)-butan-2-yl]-9,12,18,27,33-pentakis(3-carbamimidamidopropyl)-42-(1H-indol-2-ylmethyl)-24-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-39-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-[(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-21-(4-aminobutyl)-30,36-bis[(2S)-butan-2-yl]-9,12,18,27,33-pentakis(3-carbamimidamidopropyl)-42-(1H-indol-2-ylmethyl)-24-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-39-yl]propyl]guanidine
• PubChem CID: 134149526
• Molecular Formula: C92H151N35O14
• Molecular Weight: 1971.45 g/mol
• Exact Mass: 1970.22
• IUPAC Name: 1-[3-[(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-21-(4-aminobutyl)-30,36-bis[(2S)-butan-2-yl]-9,12,18,27,33-pentakis(3-carbamimidamidopropyl)-42-(1H-indol-2-ylmethyl)-24-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-39-yl]propyl]guanidine
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(C)C)NC1=O
• InChI: InChI=1S/C92H151N35O14/c1-7-51(5)71-83(138)118-62(30-17-39-108-89(98)99)76(131)122-67(47-54-49-112-58-26-12-10-24-56(54)58)80(135)115-59(27-13-14-36-93)73(128)114-61(29-16-38-107-88(96)97)75(130)121-66(45-50(3)4)79(134)116-60(28-15-37-106-87(94)95)74(129)120-65(33-20-42-111-92(104)105)85(140)127-44-22-35-70(127)86(141)126-43-21-34-69(126)82(137)123-68(48-55-46-53-23-9-11-25-57(53)113-55)81(136)117-63(31-18-40-109-90(100)101)77(132)124-72(52(6)8-2)84(139)119-64(78(133)125-71)32-19-41-110-91(102)103/h9-12,23-26,46,49-52,59-72,112-113H,7-8,13-22,27-45,47-48,93H2,1-6H3,(H,114,128)(H,115,135)(H,116,134)(H,117,136)(H,118,138)(H,119,139)(H,120,129)(H,121,130)(H,122,131)(H,123,137)(H,124,132)(H,125,133)(H4,94,95,106)(H4,96,97,107)(H4,98,99,108)(H4,100,101,109)(H4,102,103,110)(H4,104,105,111)/t51-,52-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-,69-,70+,71-,72-/m0/s1
• InChIKey: PLJDMBYJWTVBNK-XYWRYERPSA-N
• XLogP: -3.91
• TPSA: 818.82 Ų
• H-Bond Donors: 33
• H-Bond Acceptors: 21
• Rotatable Bonds: 38
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1971.45
LogP ≤ 5	-3.91
H-Bond Donors ≤ 5	33
H-Bond Acceptors ≤ 10	21

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 1-[3-[(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-21-(4-aminobutyl)-30,36-bis[(2S)-butan-2-yl]-9,12,18,27,33-pentakis(3-carbamimidamidopropyl)-42-(1H-indol-2-ylmethyl)-24-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-39-yl]propyl]guanidine?

The IUPAC name of 1-[3-[(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-21-(4-aminobutyl)-30,36-bis[(2S)-butan-2-yl]-9,12,18,27,33-pentakis(3-carbamimidamidopropyl)-42-(1H-indol-2-ylmethyl)-24-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-39-yl]propyl]guanidine (CID 134149526) is 1-[3-[(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-21-(4-aminobutyl)-30,36-bis[(2S)-butan-2-yl]-9,12,18,27,33-pentakis(3-carbamimidamidopropyl)-42-(1H-indol-2-ylmethyl)-24-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-39-yl]propyl]guanidine.

What is the SMILES notation for 1-[3-[(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-21-(4-aminobutyl)-30,36-bis[(2S)-butan-2-yl]-9,12,18,27,33-pentakis(3-carbamimidamidopropyl)-42-(1H-indol-2-ylmethyl)-24-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-39-yl]propyl]guanidine?

The canonical SMILES for 1-[3-[(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-21-(4-aminobutyl)-30,36-bis[(2S)-butan-2-yl]-9,12,18,27,33-pentakis(3-carbamimidamidopropyl)-42-(1H-indol-2-ylmethyl)-24-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-39-yl]propyl]guanidine is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(C)C)NC1=O.

What is the InChIKey of 1-[3-[(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-21-(4-aminobutyl)-30,36-bis[(2S)-butan-2-yl]-9,12,18,27,33-pentakis(3-carbamimidamidopropyl)-42-(1H-indol-2-ylmethyl)-24-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-39-yl]propyl]guanidine?

The InChIKey is PLJDMBYJWTVBNK-XYWRYERPSA-N. The full InChI is InChI=1S/C92H151N35O14/c1-7-51(5)71-83(138)118-62(30-17-39-108-89(98)99)76(131)122-67(47-54-49-112-58-26-12-10-24-56(54)58)80(135)115-59(27-13-14-36-93)73(128)114-61(29-16-38-107-88(96)97)75(130)121-66(45-50(3)4)79(134)116-60(28-15-37-106-87(94)95)74(129)120-65(33-20-42-111-92(104)105)85(140)127-44-22-35-70(127)86(141)126-43-21-34-69(126)82(137)123-68(48-55-46-53-23-9-11-25-57(53)113-55)81(136)117-63(31-18-40-109-90(100)101)77(132)124-72(52(6)8-2)84(139)119-64(78(133)125-71)32-19-41-110-91(102)103/h9-12,23-26,46,49-52,59-72,112-113H,7-8,13-22,27-45,47-48,93H2,1-6H3,(H,114,128)(H,115,135)(H,116,134)(H,117,136)(H,118,138)(H,119,139)(H,120,129)(H,121,130)(H,122,131)(H,123,137)(H,124,132)(H,125,133)(H4,94,95,106)(H4,96,97,107)(H4,98,99,108)(H4,100,101,109)(H4,102,103,110)(H4,104,105,111)/t51-,52-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68-,69-,70+,71-,72-/m0/s1.

What are the key properties of 1-[3-[(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-21-(4-aminobutyl)-30,36-bis[(2S)-butan-2-yl]-9,12,18,27,33-pentakis(3-carbamimidamidopropyl)-42-(1H-indol-2-ylmethyl)-24-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-39-yl]propyl]guanidine?

1-[3-[(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-21-(4-aminobutyl)-30,36-bis[(2S)-butan-2-yl]-9,12,18,27,33-pentakis(3-carbamimidamidopropyl)-42-(1H-indol-2-ylmethyl)-24-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-39-yl]propyl]guanidine has a molecular weight of 1971.45 g/mol, XLogP of -3.91, 38 rotatable bonds, 33 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3R,9S,12S,15S,18S,21S,24S,27R,30S,33S,36S,39S,42S,45S)-21-(4-aminobutyl)-30,36-bis[(2S)-butan-2-yl]-9,12,18,27,33-pentakis(3-carbamimidamidopropyl)-42-(1H-indol-2-ylmethyl)-24-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-39-yl]propyl]guanidine is sourced from PubChem (CID 134149526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).