2-[3-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,41S,44S,48S,54S)-44-amino-41-(aminomethyl)-4,38,54-tris[(2S)-butan-2-yl]-26,32-bis(hydroxymethyl)-57,57-dimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,47,53,56-tetradecaoxo-58,59-dithia-2,5,15,21,24,27,30,33,36,39,42,46,52,55-tetradecazahexacyclo[33.21.4.07,15.09,14.017,21.048,52]hexacontan-29-yl]propyl]guanidine

C69H117N19O16S2 — CID 171034390

About 2-[3-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,41S,44S,48S,54S)-44-amino-41-(aminomethyl)-4,38,54-tris[(2S)-butan-2-yl]-26,32-bis(hydroxymethyl)-57,57-dimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,47,53,56-tetradecaoxo-58,59-dithia-2,5,15,21,24,27,30,33,36,39,42,46,52,55-tetradecazahexacyclo[33.21.4.07,15.09,14.017,21.048,52]hexacontan-29-yl]propyl]guanidine

2-[3-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,41S,44S,48S,54S)-44-amino-41-(aminomethyl)-4,38,54-tris[(2S)-butan-2-yl]-26,32-bis(hydroxymethyl)-57,57-dimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,47,53,56-tetradecaoxo-58,59-dithia-2,5,15,21,24,27,30,33,36,39,42,46,52,55-tetradecazahexacyclo[33.21.4.07,15.09,14.017,21.048,52]hexacontan-29-yl]propyl]guanidine (PubChem CID 171034390) has the molecular formula C69H117N19O16S2 and a molecular weight of 1532.95 g/mol. Its IUPAC name is 2-[3-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,41S,44S,48S,54S)-44-amino-41-(aminomethyl)-4,38,54-tris[(2S)-butan-2-yl]-26,32-bis(hydroxymethyl)-57,57-dimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,47,53,56-tetradecaoxo-58,59-dithia-2,5,15,21,24,27,30,33,36,39,42,46,52,55-tetradecazahexacyclo[33.21.4.07,15.09,14.017,21.048,52]hexacontan-29-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,41S,44S,48S,54S)-44-amino-41-(aminomethyl)-4,38,54-tris[(2S)-butan-2-yl]-26,32-bis(hydroxymethyl)-57,57-dimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,47,53,56-tetradecaoxo-58,59-dithia-2,5,15,21,24,27,30,33,36,39,42,46,52,55-tetradecazahexacyclo[33.21.4.07,15.09,14.017,21.048,52]hexacontan-29-yl]propyl]guanidine
• PubChem CID: 171034390
• Molecular Formula: C69H117N19O16S2
• Molecular Weight: 1532.95 g/mol
• Exact Mass: 1531.84
• IUPAC Name: 2-[3-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,41S,44S,48S,54S)-44-amino-41-(aminomethyl)-4,38,54-tris[(2S)-butan-2-yl]-26,32-bis(hydroxymethyl)-57,57-dimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,47,53,56-tetradecaoxo-58,59-dithia-2,5,15,21,24,27,30,33,36,39,42,46,52,55-tetradecazahexacyclo[33.21.4.07,15.09,14.017,21.048,52]hexacontan-29-yl]propyl]guanidine
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@@H](N)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]2NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC2(C)C)NC1=O
• InChI: InChI=1S/C69H117N19O16S2/c1-11-35(6)50-62(99)81-45-33-105-106-69(9,10)53(64(101)84-52(37(8)13-3)67(104)86-25-17-22-47(86)60(97)75-30-39(71)54(91)78-42(29-70)56(93)82-50)85-63(100)51(36(7)12-2)83-61(98)49-28-38-19-14-15-21-46(38)88(49)66(103)48-23-18-26-87(48)65(102)41(27-34(4)5)77-58(95)44(32-90)79-55(92)40(20-16-24-74-68(72)73)76-57(94)43(31-89)80-59(45)96/h34-53,89-90H,11-33,70-71H2,1-10H3,(H,75,97)(H,76,94)(H,77,95)(H,78,91)(H,79,92)(H,80,96)(H,81,99)(H,82,93)(H,83,98)(H,84,101)(H,85,100)(H4,72,73,74)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53+/m0/s1
• InChIKey: NBAVTEBIKQMCNU-CUWRRBPQSA-N
• XLogP: -4.21
• TPSA: 537.93 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1532.95
LogP ≤ 5	-4.21
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	21

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 2-[3-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,41S,44S,48S,54S)-44-amino-41-(aminomethyl)-4,38,54-tris[(2S)-butan-2-yl]-26,32-bis(hydroxymethyl)-57,57-dimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,47,53,56-tetradecaoxo-58,59-dithia-2,5,15,21,24,27,30,33,36,39,42,46,52,55-tetradecazahexacyclo[33.21.4.07,15.09,14.017,21.048,52]hexacontan-29-yl]propyl]guanidine?

The IUPAC name of 2-[3-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,41S,44S,48S,54S)-44-amino-41-(aminomethyl)-4,38,54-tris[(2S)-butan-2-yl]-26,32-bis(hydroxymethyl)-57,57-dimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,47,53,56-tetradecaoxo-58,59-dithia-2,5,15,21,24,27,30,33,36,39,42,46,52,55-tetradecazahexacyclo[33.21.4.07,15.09,14.017,21.048,52]hexacontan-29-yl]propyl]guanidine (CID 171034390) is 2-[3-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,41S,44S,48S,54S)-44-amino-41-(aminomethyl)-4,38,54-tris[(2S)-butan-2-yl]-26,32-bis(hydroxymethyl)-57,57-dimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,47,53,56-tetradecaoxo-58,59-dithia-2,5,15,21,24,27,30,33,36,39,42,46,52,55-tetradecazahexacyclo[33.21.4.07,15.09,14.017,21.048,52]hexacontan-29-yl]propyl]guanidine.

What is the SMILES notation for 2-[3-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,41S,44S,48S,54S)-44-amino-41-(aminomethyl)-4,38,54-tris[(2S)-butan-2-yl]-26,32-bis(hydroxymethyl)-57,57-dimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,47,53,56-tetradecaoxo-58,59-dithia-2,5,15,21,24,27,30,33,36,39,42,46,52,55-tetradecazahexacyclo[33.21.4.07,15.09,14.017,21.048,52]hexacontan-29-yl]propyl]guanidine?

The canonical SMILES for 2-[3-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,41S,44S,48S,54S)-44-amino-41-(aminomethyl)-4,38,54-tris[(2S)-butan-2-yl]-26,32-bis(hydroxymethyl)-57,57-dimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,47,53,56-tetradecaoxo-58,59-dithia-2,5,15,21,24,27,30,33,36,39,42,46,52,55-tetradecazahexacyclo[33.21.4.07,15.09,14.017,21.048,52]hexacontan-29-yl]propyl]guanidine is CC[C@H](C)[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@@H](N)CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]2NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3C[C@@H]4CCCC[C@@H]4N3C(=O)[C@@H]3CCCN3C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC2(C)C)NC1=O.

What is the InChIKey of 2-[3-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,41S,44S,48S,54S)-44-amino-41-(aminomethyl)-4,38,54-tris[(2S)-butan-2-yl]-26,32-bis(hydroxymethyl)-57,57-dimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,47,53,56-tetradecaoxo-58,59-dithia-2,5,15,21,24,27,30,33,36,39,42,46,52,55-tetradecazahexacyclo[33.21.4.07,15.09,14.017,21.048,52]hexacontan-29-yl]propyl]guanidine?

The InChIKey is NBAVTEBIKQMCNU-CUWRRBPQSA-N. The full InChI is InChI=1S/C69H117N19O16S2/c1-11-35(6)50-62(99)81-45-33-105-106-69(9,10)53(64(101)84-52(37(8)13-3)67(104)86-25-17-22-47(86)60(97)75-30-39(71)54(91)78-42(29-70)56(93)82-50)85-63(100)51(36(7)12-2)83-61(98)49-28-38-19-14-15-21-46(38)88(49)66(103)48-23-18-26-87(48)65(102)41(27-34(4)5)77-58(95)44(32-90)79-55(92)40(20-16-24-74-68(72)73)76-57(94)43(31-89)80-59(45)96/h34-53,89-90H,11-33,70-71H2,1-10H3,(H,75,97)(H,76,94)(H,77,95)(H,78,91)(H,79,92)(H,80,96)(H,81,99)(H,82,93)(H,83,98)(H,84,101)(H,85,100)(H4,72,73,74)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53+/m0/s1.

What are the key properties of 2-[3-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,41S,44S,48S,54S)-44-amino-41-(aminomethyl)-4,38,54-tris[(2S)-butan-2-yl]-26,32-bis(hydroxymethyl)-57,57-dimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,47,53,56-tetradecaoxo-58,59-dithia-2,5,15,21,24,27,30,33,36,39,42,46,52,55-tetradecazahexacyclo[33.21.4.07,15.09,14.017,21.048,52]hexacontan-29-yl]propyl]guanidine?

2-[3-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,41S,44S,48S,54S)-44-amino-41-(aminomethyl)-4,38,54-tris[(2S)-butan-2-yl]-26,32-bis(hydroxymethyl)-57,57-dimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,47,53,56-tetradecaoxo-58,59-dithia-2,5,15,21,24,27,30,33,36,39,42,46,52,55-tetradecazahexacyclo[33.21.4.07,15.09,14.017,21.048,52]hexacontan-29-yl]propyl]guanidine has a molecular weight of 1532.95 g/mol, XLogP of -4.21, 15 rotatable bonds, 17 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,41S,44S,48S,54S)-44-amino-41-(aminomethyl)-4,38,54-tris[(2S)-butan-2-yl]-26,32-bis(hydroxymethyl)-57,57-dimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,47,53,56-tetradecaoxo-58,59-dithia-2,5,15,21,24,27,30,33,36,39,42,46,52,55-tetradecazahexacyclo[33.21.4.07,15.09,14.017,21.048,52]hexacontan-29-yl]propyl]guanidine is sourced from PubChem (CID 171034390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).