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

C89H145N27O15 — CID 45104242

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

2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15,18,30,33-pentakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-36-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-27-yl]propyl]guanidine (PubChem CID 45104242) has the molecular formula C89H145N27O15 and a molecular weight of 1833.31 g/mol. Its IUPAC name is 2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15,18,30,33-pentakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-36-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-27-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15,18,30,33-pentakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-36-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-27-yl]propyl]guanidine
• PubChem CID: 45104242
• Molecular Formula: C89H145N27O15
• Molecular Weight: 1833.31 g/mol
• Exact Mass: 1832.14
• IUPAC Name: 2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15,18,30,33-pentakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-36-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-27-yl]propyl]guanidine
• SMILES: CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC1=O
• InChI: InChI=1S/C89H145N27O15/c1-51(2)46-67-80(124)107-61(29-11-16-38-91)75(119)103-60(28-10-15-37-90)74(118)105-64(33-20-42-99-88(95)96)77(121)106-65(34-21-43-100-89(97)98)78(122)111-68(47-54-49-101-58-26-8-6-24-56(54)58)81(125)108-62(30-12-17-39-92)76(120)104-63(31-13-18-40-93)79(123)113-72(52(3)4)84(128)109-66(32-14-19-41-94)86(130)116-45-23-36-71(116)87(131)115-44-22-35-70(115)83(127)114-73(53(5)117)85(129)112-69(82(126)110-67)48-55-50-102-59-27-9-7-25-57(55)59/h6-9,24-27,49-53,60-73,101-102,117H,10-23,28-48,90-94H2,1-5H3,(H,103,119)(H,104,120)(H,105,118)(H,106,121)(H,107,124)(H,108,125)(H,109,128)(H,110,126)(H,111,122)(H,112,129)(H,113,123)(H,114,127)(H4,95,96,99)(H4,97,98,100)/t53-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71-,72+,73+/m1/s1
• InChIKey: VPHCWCJFUDBXIV-FUESCKDMSA-N
• XLogP: -2.92
• TPSA: 700.53 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 22
• Rotatable Bonds: 36
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1833.31
LogP ≤ 5	-2.92
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	22

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

The IUPAC name of 2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15,18,30,33-pentakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-36-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-27-yl]propyl]guanidine (CID 45104242) is 2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15,18,30,33-pentakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-36-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-27-yl]propyl]guanidine.

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

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

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

The InChIKey is VPHCWCJFUDBXIV-FUESCKDMSA-N. The full InChI is InChI=1S/C89H145N27O15/c1-51(2)46-67-80(124)107-61(29-11-16-38-91)75(119)103-60(28-10-15-37-90)74(118)105-64(33-20-42-99-88(95)96)77(121)106-65(34-21-43-100-89(97)98)78(122)111-68(47-54-49-101-58-26-8-6-24-56(54)58)81(125)108-62(30-12-17-39-92)76(120)104-63(31-13-18-40-93)79(123)113-72(52(3)4)84(128)109-66(32-14-19-41-94)86(130)116-45-23-36-71(116)87(131)115-44-22-35-70(115)83(127)114-73(53(5)117)85(129)112-69(82(126)110-67)48-55-50-102-59-27-9-7-25-57(55)59/h6-9,24-27,49-53,60-73,101-102,117H,10-23,28-48,90-94H2,1-5H3,(H,103,119)(H,104,120)(H,105,118)(H,106,121)(H,107,124)(H,108,125)(H,109,128)(H,110,126)(H,111,122)(H,112,129)(H,113,123)(H,114,127)(H4,95,96,99)(H4,97,98,100)/t53-,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71-,72+,73+/m1/s1.

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

2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15,18,30,33-pentakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-36-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-27-yl]propyl]guanidine has a molecular weight of 1833.31 g/mol, XLogP of -2.92, 36 rotatable bonds, 24 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15,18,30,33-pentakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-36-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-12-propan-2-yl-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-27-yl]propyl]guanidine is sourced from PubChem (CID 45104242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).