2-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,47S,50S,53S,59S)-4,38,59-tris[(2S)-butan-2-yl]-29-[3-(diaminomethylideneamino)propyl]-26,32-bis(hydroxymethyl)-47,62,62-trimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,46,49,52,58,61-hexadecaoxo-63,64-dithia-2,5,15,21,24,27,30,33,36,39,42,45,48,51,57,60-hexadecazahexacyclo[33.26.4.07,15.09,14.017,21.053,57]pentahexacontan-50-yl]acetic acid

C74H121N19O20S2 — CID 171034396

About 2-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,47S,50S,53S,59S)-4,38,59-tris[(2S)-butan-2-yl]-29-[3-(diaminomethylideneamino)propyl]-26,32-bis(hydroxymethyl)-47,62,62-trimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,46,49,52,58,61-hexadecaoxo-63,64-dithia-2,5,15,21,24,27,30,33,36,39,42,45,48,51,57,60-hexadecazahexacyclo[33.26.4.07,15.09,14.017,21.053,57]pentahexacontan-50-yl]acetic acid

2-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,47S,50S,53S,59S)-4,38,59-tris[(2S)-butan-2-yl]-29-[3-(diaminomethylideneamino)propyl]-26,32-bis(hydroxymethyl)-47,62,62-trimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,46,49,52,58,61-hexadecaoxo-63,64-dithia-2,5,15,21,24,27,30,33,36,39,42,45,48,51,57,60-hexadecazahexacyclo[33.26.4.07,15.09,14.017,21.053,57]pentahexacontan-50-yl]acetic acid (PubChem CID 171034396) has the molecular formula C74H121N19O20S2 and a molecular weight of 1661.03 g/mol. Its IUPAC name is 2-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,47S,50S,53S,59S)-4,38,59-tris[(2S)-butan-2-yl]-29-[3-(diaminomethylideneamino)propyl]-26,32-bis(hydroxymethyl)-47,62,62-trimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,46,49,52,58,61-hexadecaoxo-63,64-dithia-2,5,15,21,24,27,30,33,36,39,42,45,48,51,57,60-hexadecazahexacyclo[33.26.4.07,15.09,14.017,21.053,57]pentahexacontan-50-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,47S,50S,53S,59S)-4,38,59-tris[(2S)-butan-2-yl]-29-[3-(diaminomethylideneamino)propyl]-26,32-bis(hydroxymethyl)-47,62,62-trimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,46,49,52,58,61-hexadecaoxo-63,64-dithia-2,5,15,21,24,27,30,33,36,39,42,45,48,51,57,60-hexadecazahexacyclo[33.26.4.07,15.09,14.017,21.053,57]pentahexacontan-50-yl]acetic acid
• PubChem CID: 171034396
• Molecular Formula: C74H121N19O20S2
• Molecular Weight: 1661.03 g/mol
• Exact Mass: 1659.85
• IUPAC Name: 2-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,47S,50S,53S,59S)-4,38,59-tris[(2S)-butan-2-yl]-29-[3-(diaminomethylideneamino)propyl]-26,32-bis(hydroxymethyl)-47,62,62-trimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,46,49,52,58,61-hexadecaoxo-63,64-dithia-2,5,15,21,24,27,30,33,36,39,42,45,48,51,57,60-hexadecazahexacyclo[33.26.4.07,15.09,14.017,21.053,57]pentahexacontan-50-yl]acetic acid
• SMILES: CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=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/C74H121N19O20S2/c1-12-37(6)55-67(108)86-47-35-114-115-74(10,11)58(69(110)89-57(39(8)14-3)72(113)91-26-18-23-49(91)65(106)82-43(30-54(98)99)61(102)80-40(9)59(100)79-31-52(96)78-32-53(97)87-55)90-68(109)56(38(7)13-2)88-66(107)51-29-41-20-15-16-22-48(41)93(51)71(112)50-24-19-27-92(50)70(111)44(28-36(4)5)83-63(104)46(34-95)84-60(101)42(21-17-25-77-73(75)76)81-62(103)45(33-94)85-64(47)105/h36-51,55-58,94-95H,12-35H2,1-11H3,(H,78,96)(H,79,100)(H,80,102)(H,81,103)(H,82,106)(H,83,104)(H,84,101)(H,85,105)(H,86,108)(H,87,97)(H,88,107)(H,89,110)(H,90,109)(H,98,99)(H4,75,76,77)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,55-,56-,57-,58+/m0/s1
• InChIKey: CBGFPANNXANARQ-WJDBGELJSA-N
• XLogP: -4.40
• TPSA: 581.39 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1661.03
LogP ≤ 5	-4.40
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	22

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-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,47S,50S,53S,59S)-4,38,59-tris[(2S)-butan-2-yl]-29-[3-(diaminomethylideneamino)propyl]-26,32-bis(hydroxymethyl)-47,62,62-trimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,46,49,52,58,61-hexadecaoxo-63,64-dithia-2,5,15,21,24,27,30,33,36,39,42,45,48,51,57,60-hexadecazahexacyclo[33.26.4.07,15.09,14.017,21.053,57]pentahexacontan-50-yl]acetic acid?

The IUPAC name of 2-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,47S,50S,53S,59S)-4,38,59-tris[(2S)-butan-2-yl]-29-[3-(diaminomethylideneamino)propyl]-26,32-bis(hydroxymethyl)-47,62,62-trimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,46,49,52,58,61-hexadecaoxo-63,64-dithia-2,5,15,21,24,27,30,33,36,39,42,45,48,51,57,60-hexadecazahexacyclo[33.26.4.07,15.09,14.017,21.053,57]pentahexacontan-50-yl]acetic acid (CID 171034396) is 2-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,47S,50S,53S,59S)-4,38,59-tris[(2S)-butan-2-yl]-29-[3-(diaminomethylideneamino)propyl]-26,32-bis(hydroxymethyl)-47,62,62-trimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,46,49,52,58,61-hexadecaoxo-63,64-dithia-2,5,15,21,24,27,30,33,36,39,42,45,48,51,57,60-hexadecazahexacyclo[33.26.4.07,15.09,14.017,21.053,57]pentahexacontan-50-yl]acetic acid.

What is the SMILES notation for 2-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,47S,50S,53S,59S)-4,38,59-tris[(2S)-butan-2-yl]-29-[3-(diaminomethylideneamino)propyl]-26,32-bis(hydroxymethyl)-47,62,62-trimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,46,49,52,58,61-hexadecaoxo-63,64-dithia-2,5,15,21,24,27,30,33,36,39,42,45,48,51,57,60-hexadecazahexacyclo[33.26.4.07,15.09,14.017,21.053,57]pentahexacontan-50-yl]acetic acid?

The canonical SMILES for 2-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,47S,50S,53S,59S)-4,38,59-tris[(2S)-butan-2-yl]-29-[3-(diaminomethylideneamino)propyl]-26,32-bis(hydroxymethyl)-47,62,62-trimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,46,49,52,58,61-hexadecaoxo-63,64-dithia-2,5,15,21,24,27,30,33,36,39,42,45,48,51,57,60-hexadecazahexacyclo[33.26.4.07,15.09,14.017,21.053,57]pentahexacontan-50-yl]acetic acid is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=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-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,47S,50S,53S,59S)-4,38,59-tris[(2S)-butan-2-yl]-29-[3-(diaminomethylideneamino)propyl]-26,32-bis(hydroxymethyl)-47,62,62-trimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,46,49,52,58,61-hexadecaoxo-63,64-dithia-2,5,15,21,24,27,30,33,36,39,42,45,48,51,57,60-hexadecazahexacyclo[33.26.4.07,15.09,14.017,21.053,57]pentahexacontan-50-yl]acetic acid?

The InChIKey is CBGFPANNXANARQ-WJDBGELJSA-N. The full InChI is InChI=1S/C74H121N19O20S2/c1-12-37(6)55-67(108)86-47-35-114-115-74(10,11)58(69(110)89-57(39(8)14-3)72(113)91-26-18-23-49(91)65(106)82-43(30-54(98)99)61(102)80-40(9)59(100)79-31-52(96)78-32-53(97)87-55)90-68(109)56(38(7)13-2)88-66(107)51-29-41-20-15-16-22-48(41)93(51)71(112)50-24-19-27-92(50)70(111)44(28-36(4)5)83-63(104)46(34-95)84-60(101)42(21-17-25-77-73(75)76)81-62(103)45(33-94)85-64(47)105/h36-51,55-58,94-95H,12-35H2,1-11H3,(H,78,96)(H,79,100)(H,80,102)(H,81,103)(H,82,106)(H,83,104)(H,84,101)(H,85,105)(H,86,108)(H,87,97)(H,88,107)(H,89,110)(H,90,109)(H,98,99)(H4,75,76,77)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,55-,56-,57-,58+/m0/s1.

What are the key properties of 2-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,47S,50S,53S,59S)-4,38,59-tris[(2S)-butan-2-yl]-29-[3-(diaminomethylideneamino)propyl]-26,32-bis(hydroxymethyl)-47,62,62-trimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,46,49,52,58,61-hexadecaoxo-63,64-dithia-2,5,15,21,24,27,30,33,36,39,42,45,48,51,57,60-hexadecazahexacyclo[33.26.4.07,15.09,14.017,21.053,57]pentahexacontan-50-yl]acetic acid?

2-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,47S,50S,53S,59S)-4,38,59-tris[(2S)-butan-2-yl]-29-[3-(diaminomethylideneamino)propyl]-26,32-bis(hydroxymethyl)-47,62,62-trimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,46,49,52,58,61-hexadecaoxo-63,64-dithia-2,5,15,21,24,27,30,33,36,39,42,45,48,51,57,60-hexadecazahexacyclo[33.26.4.07,15.09,14.017,21.053,57]pentahexacontan-50-yl]acetic acid has a molecular weight of 1661.03 g/mol, XLogP of -4.40, 16 rotatable bonds, 18 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,4S,7S,9S,14S,17S,23S,26S,29S,32S,35R,38S,47S,50S,53S,59S)-4,38,59-tris[(2S)-butan-2-yl]-29-[3-(diaminomethylideneamino)propyl]-26,32-bis(hydroxymethyl)-47,62,62-trimethyl-23-(2-methylpropyl)-3,6,16,22,25,28,31,34,37,40,43,46,49,52,58,61-hexadecaoxo-63,64-dithia-2,5,15,21,24,27,30,33,36,39,42,45,48,51,57,60-hexadecazahexacyclo[33.26.4.07,15.09,14.017,21.053,57]pentahexacontan-50-yl]acetic acid is sourced from PubChem (CID 171034396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).