(2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-[[(2S,3R,4S)-2-amino-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanoyl]amino]-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
C49H76N8O13SSi — CID 159619341
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-[[(2S,3R,4S)-2-amino-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanoyl]amino]-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](N)C(=O)N[C@@H]1CC2=C(Cc3cc(OC)ccc32)SC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)CCC1=O
InChIInChI=1S/C49H76N8O13SSi/c1-11-25(3)43-46(65)52-22-41(62)53-34(44(63)55-33(21-39(50)60)47(66)57-23-28(58)19-35(57)48(67)68)24-71-38-18-27-17-29(69-8)13-14-30(27)31(38)20-32(36(59)15-16-40(61)56-43)54-45(64)42(51)26(4)37(12-2)70-72(9,10)49(5,6)7/h13-14,17,25-26,28,32-35,37,42-43,58H,11-12,15-16,18-24,51H2,1-10H3,(H2,50,60)(H,52,65)(H,53,62)(H,54,64)(H,55,63)(H,56,61)(H,67,68)/t25-,26-,28+,32+,33-,34+,35-,37-,42-,43-/m0/s1
InChIKeyKEXBAEPBUDRBPL-GXRUGYMZSA-N
MW1045.34 g/mol
LogP1.24
Rot. Bonds16
About (2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-[[(2S,3R,4S)-2-amino-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanoyl]amino]-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
(2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-[[(2S,3R,4S)-2-amino-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanoyl]amino]-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 159619341) has the molecular formula C49H76N8O13SSi and a molecular weight of 1045.34 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-[[(2S,3R,4S)-2-amino-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanoyl]amino]-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
Molecular Properties
| Compound Name | (2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-[[(2S,3R,4S)-2-amino-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanoyl]amino]-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid |
|---|---|
| PubChem CID | 159619341 |
| Molecular Formula | C49H76N8O13SSi |
| Molecular Weight | 1045.34 g/mol |
| Exact Mass | 1044.50 |
| IUPAC Name | (2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-[[(2S,3R,4S)-2-amino-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanoyl]amino]-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid |
| SMILES | CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](N)C(=O)N[C@@H]1CC2=C(Cc3cc(OC)ccc32)SC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)CCC1=O |
| InChI | InChI=1S/C49H76N8O13SSi/c1-11-25(3)43-46(65)52-22-41(62)53-34(44(63)55-33(21-39(50)60)47(66)57-23-28(58)19-35(57)48(67)68)24-71-38-18-27-17-29(69-8)13-14-30(27)31(38)20-32(36(59)15-16-40(61)56-43)54-45(64)42(51)26(4)37(12-2)70-72(9,10)49(5,6)7/h13-14,17,25-26,28,32-35,37,42-43,58H,11-12,15-16,18-24,51H2,1-10H3,(H2,50,60)(H,52,65)(H,53,62)(H,54,64)(H,55,63)(H,56,61)(H,67,68)/t25-,26-,28+,32+,33-,34+,35-,37-,42-,43-/m0/s1 |
| InChIKey | KEXBAEPBUDRBPL-GXRUGYMZSA-N |
| XLogP | 1.24 |
| TPSA | 327.98 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 72 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1045.34 |
| LogP ≤ 5 | 1.24 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-[[(2S,3R,4S)-2-amino-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanoyl]amino]-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-[[(2S,3R,4S)-2-amino-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanoyl]amino]-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 159619341) is (2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-[[(2S,3R,4S)-2-amino-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanoyl]amino]-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-[[(2S,3R,4S)-2-amino-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanoyl]amino]-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-[[(2S,3R,4S)-2-amino-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanoyl]amino]-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](N)C(=O)N[C@@H]1CC2=C(Cc3cc(OC)ccc32)SC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)CCC1=O.
What is the InChIKey of (2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-[[(2S,3R,4S)-2-amino-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanoyl]amino]-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is KEXBAEPBUDRBPL-GXRUGYMZSA-N. The full InChI is InChI=1S/C49H76N8O13SSi/c1-11-25(3)43-46(65)52-22-41(62)53-34(44(63)55-33(21-39(50)60)47(66)57-23-28(58)19-35(57)48(67)68)24-71-38-18-27-17-29(69-8)13-14-30(27)31(38)20-32(36(59)15-16-40(61)56-43)54-45(64)42(51)26(4)37(12-2)70-72(9,10)49(5,6)7/h13-14,17,25-26,28,32-35,37,42-43,58H,11-12,15-16,18-24,51H2,1-10H3,(H2,50,60)(H,52,65)(H,53,62)(H,54,64)(H,55,63)(H,56,61)(H,67,68)/t25-,26-,28+,32+,33-,34+,35-,37-,42-,43-/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-[[(2S,3R,4S)-2-amino-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanoyl]amino]-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-[[(2S,3R,4S)-2-amino-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanoyl]amino]-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 1045.34 g/mol, XLogP of 1.24, 16 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-4-amino-2-[[(4S,10S,16R)-16-[[(2S,3R,4S)-2-amino-4-[tert-butyl(dimethyl)silyl]oxy-3-methylhexanoyl]amino]-10-[(2S)-butan-2-yl]-22-methoxy-6,9,12,15-tetraoxo-2-thia-5,8,11-triazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carbonyl]amino]-4-oxobutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 159619341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159619341 — identifiers, structure, computed properties (public domain)
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