(2R)-5-acetamido-N-[4-[[[2-[(4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2,6-dimethyl-4-oxoheptanamide;3-methyl-1-propylpyrrolidine-2,5-dione

C67H93N11O17S — CID 167629278

About (2R)-5-acetamido-N-[4-[[[2-[(4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2,6-dimethyl-4-oxoheptanamide;3-methyl-1-propylpyrrolidine-2,5-dione

(2R)-5-acetamido-N-[4-[[[2-[(4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2,6-dimethyl-4-oxoheptanamide;3-methyl-1-propylpyrrolidine-2,5-dione (PubChem CID 167629278) has the molecular formula C67H93N11O17S and a molecular weight of 1356.61 g/mol. Its IUPAC name is (2R)-5-acetamido-N-[4-[[[2-[(4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2,6-dimethyl-4-oxoheptanamide;3-methyl-1-propylpyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (2R)-5-acetamido-N-[4-[[[2-[(4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2,6-dimethyl-4-oxoheptanamide;3-methyl-1-propylpyrrolidine-2,5-dione
• PubChem CID: 167629278
• Molecular Formula: C67H93N11O17S
• Molecular Weight: 1356.61 g/mol
• Exact Mass: 1355.65
• IUPAC Name: (2R)-5-acetamido-N-[4-[[[2-[(4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2,6-dimethyl-4-oxoheptanamide;3-methyl-1-propylpyrrolidine-2,5-dione
• SMILES: CCCN1C(=O)CC(C)C1=O.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3CC(O)CN3C(=O)[C@H](CC(=O)NCc3ccc(NC(=O)[C@H](C)CC(=O)C(NC(C)=O)C(C)C)cc3)CC(=O)C(CSc3[nH]c4ccccc4c3C2)NC(=O)CNC1=O
• InChI: InChI=1S/C59H80N10O15S.C8H13NO2/c1-8-30(4)52-57(83)62-24-49(78)65-42-28-85-58-40(39-11-9-10-12-41(39)66-58)18-35(55(81)61-25-50(79)67-52)19-46(75)53(32(6)47(76)27-70)68-56(82)43-22-38(72)26-69(43)59(84)36(20-44(42)73)21-48(77)60-23-34-13-15-37(16-14-34)64-54(80)31(5)17-45(74)51(29(2)3)63-33(7)71;1-3-4-9-7(10)5-6(2)8(9)11/h9-16,29-32,35-36,38,42-43,47,51-53,66,70,72,76H,8,17-28H2,1-7H3,(H,60,77)(H,61,81)(H,62,83)(H,63,71)(H,64,80)(H,65,78)(H,67,79)(H,68,82);6H,3-5H2,1-2H3/t30-,31+,32-,35+,36-,38?,42?,43-,47-,51?,52-,53-;/m0./s1
• InChIKey: NOCFMEILDOKZDZ-GNJSWQFHSA-N
• XLogP: 0.86
• TPSA: 418.18 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1356.61
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-5-acetamido-N-[4-[[[2-[(4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2,6-dimethyl-4-oxoheptanamide;3-methyl-1-propylpyrrolidine-2,5-dione?

The IUPAC name of (2R)-5-acetamido-N-[4-[[[2-[(4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2,6-dimethyl-4-oxoheptanamide;3-methyl-1-propylpyrrolidine-2,5-dione (CID 167629278) is (2R)-5-acetamido-N-[4-[[[2-[(4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2,6-dimethyl-4-oxoheptanamide;3-methyl-1-propylpyrrolidine-2,5-dione.

What is the SMILES notation for (2R)-5-acetamido-N-[4-[[[2-[(4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2,6-dimethyl-4-oxoheptanamide;3-methyl-1-propylpyrrolidine-2,5-dione?

The canonical SMILES for (2R)-5-acetamido-N-[4-[[[2-[(4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2,6-dimethyl-4-oxoheptanamide;3-methyl-1-propylpyrrolidine-2,5-dione is CCCN1C(=O)CC(C)C1=O.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3CC(O)CN3C(=O)[C@H](CC(=O)NCc3ccc(NC(=O)[C@H](C)CC(=O)C(NC(C)=O)C(C)C)cc3)CC(=O)C(CSc3[nH]c4ccccc4c3C2)NC(=O)CNC1=O.

What is the InChIKey of (2R)-5-acetamido-N-[4-[[[2-[(4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2,6-dimethyl-4-oxoheptanamide;3-methyl-1-propylpyrrolidine-2,5-dione?

The InChIKey is NOCFMEILDOKZDZ-GNJSWQFHSA-N. The full InChI is InChI=1S/C59H80N10O15S.C8H13NO2/c1-8-30(4)52-57(83)62-24-49(78)65-42-28-85-58-40(39-11-9-10-12-41(39)66-58)18-35(55(81)61-25-50(79)67-52)19-46(75)53(32(6)47(76)27-70)68-56(82)43-22-38(72)26-69(43)59(84)36(20-44(42)73)21-48(77)60-23-34-13-15-37(16-14-34)64-54(80)31(5)17-45(74)51(29(2)3)63-33(7)71;1-3-4-9-7(10)5-6(2)8(9)11/h9-16,29-32,35-36,38,42-43,47,51-53,66,70,72,76H,8,17-28H2,1-7H3,(H,60,77)(H,61,81)(H,62,83)(H,63,71)(H,64,80)(H,65,78)(H,67,79)(H,68,82);6H,3-5H2,1-2H3/t30-,31+,32-,35+,36-,38?,42?,43-,47-,51?,52-,53-;/m0./s1.

What are the key properties of (2R)-5-acetamido-N-[4-[[[2-[(4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2,6-dimethyl-4-oxoheptanamide;3-methyl-1-propylpyrrolidine-2,5-dione?

(2R)-5-acetamido-N-[4-[[[2-[(4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2,6-dimethyl-4-oxoheptanamide;3-methyl-1-propylpyrrolidine-2,5-dione has a molecular weight of 1356.61 g/mol, XLogP of 0.86, 18 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-acetamido-N-[4-[[[2-[(4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2,6-dimethyl-4-oxoheptanamide;3-methyl-1-propylpyrrolidine-2,5-dione is sourced from PubChem (CID 167629278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).