2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15,18,30-tetrakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12,33-dimethyl-36-(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-27-yl]propyl]guanidine

C84H134N26O15 — CID 73352212

About 2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15,18,30-tetrakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12,33-dimethyl-36-(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-27-yl]propyl]guanidine

2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15,18,30-tetrakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12,33-dimethyl-36-(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-27-yl]propyl]guanidine (PubChem CID 73352212) has the molecular formula C84H134N26O15 and a molecular weight of 1748.16 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-tetrakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12,33-dimethyl-36-(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-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-tetrakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12,33-dimethyl-36-(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-27-yl]propyl]guanidine
• PubChem CID: 73352212
• Molecular Formula: C84H134N26O15
• Molecular Weight: 1748.16 g/mol
• Exact Mass: 1747.05
• IUPAC Name: 2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15,18,30-tetrakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12,33-dimethyl-36-(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-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)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](C)NC1=O
• InChI: InChI=1S/C84H134N26O15/c1-47(2)42-63-76(119)98-48(3)69(112)99-58(27-11-15-35-86)72(115)101-60(30-18-38-93-83(89)90)74(117)102-61(31-19-39-94-84(91)92)75(118)106-64(43-51-45-95-55-24-8-6-22-53(51)55)77(120)103-59(28-12-16-36-87)73(116)100-57(26-10-14-34-85)71(114)97-49(4)70(113)104-62(29-13-17-37-88)81(124)110-41-21-33-67(110)82(125)109-40-20-32-66(109)79(122)108-68(50(5)111)80(123)107-65(78(121)105-63)44-52-46-96-56-25-9-7-23-54(52)56/h6-9,22-25,45-50,57-68,95-96,111H,10-21,26-44,85-88H2,1-5H3,(H,97,114)(H,98,119)(H,99,112)(H,100,116)(H,101,115)(H,102,117)(H,103,120)(H,104,113)(H,105,121)(H,106,118)(H,107,123)(H,108,122)(H4,89,90,93)(H4,91,92,94)/t48-,49-,50+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67+,68-/m0/s1
• InChIKey: PIYKBTKFVLUWFV-FKMDRVSHSA-N
• XLogP: -3.66
• TPSA: 674.51 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 21
• Rotatable Bonds: 31
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1748.16
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	23
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 2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15,18,30-tetrakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12,33-dimethyl-36-(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-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-tetrakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12,33-dimethyl-36-(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-27-yl]propyl]guanidine (CID 73352212) is 2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15,18,30-tetrakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12,33-dimethyl-36-(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-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-tetrakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12,33-dimethyl-36-(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-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-tetrakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12,33-dimethyl-36-(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-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)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](C)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-tetrakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12,33-dimethyl-36-(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-27-yl]propyl]guanidine?

The InChIKey is PIYKBTKFVLUWFV-FKMDRVSHSA-N. The full InChI is InChI=1S/C84H134N26O15/c1-47(2)42-63-76(119)98-48(3)69(112)99-58(27-11-15-35-86)72(115)101-60(30-18-38-93-83(89)90)74(117)102-61(31-19-39-94-84(91)92)75(118)106-64(43-51-45-95-55-24-8-6-22-53(51)55)77(120)103-59(28-12-16-36-87)73(116)100-57(26-10-14-34-85)71(114)97-49(4)70(113)104-62(29-13-17-37-88)81(124)110-41-21-33-67(110)82(125)109-40-20-32-66(109)79(122)108-68(50(5)111)80(123)107-65(78(121)105-63)44-52-46-96-56-25-9-7-23-54(52)56/h6-9,22-25,45-50,57-68,95-96,111H,10-21,26-44,85-88H2,1-5H3,(H,97,114)(H,98,119)(H,99,112)(H,100,116)(H,101,115)(H,102,117)(H,103,120)(H,104,113)(H,105,121)(H,106,118)(H,107,123)(H,108,122)(H4,89,90,93)(H4,91,92,94)/t48-,49-,50+,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67+,68-/m0/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-tetrakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12,33-dimethyl-36-(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-27-yl]propyl]guanidine?

2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15,18,30-tetrakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12,33-dimethyl-36-(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-27-yl]propyl]guanidine has a molecular weight of 1748.16 g/mol, XLogP of -3.66, 31 rotatable bonds, 23 hydrogen bond donors, and 21 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-tetrakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12,33-dimethyl-36-(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-27-yl]propyl]guanidine is sourced from PubChem (CID 73352212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).