(2R,5S)-N-[4-[[[2-[(1R,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-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide

C65H87N11O17S — CID 164963178

About (2R,5S)-N-[4-[[[2-[(1R,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-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide

(2R,5S)-N-[4-[[[2-[(1R,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-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide (PubChem CID 164963178) has the molecular formula C65H87N11O17S and a molecular weight of 1326.54 g/mol. Its IUPAC name is (2R,5S)-N-[4-[[[2-[(1R,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-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide.

Molecular Properties

• Compound Name: (2R,5S)-N-[4-[[[2-[(1R,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-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide
• PubChem CID: 164963178
• Molecular Formula: C65H87N11O17S
• Molecular Weight: 1326.54 g/mol
• Exact Mass: 1325.60
• IUPAC Name: (2R,5S)-N-[4-[[[2-[(1R,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-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide
• SMILES: 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@@H](NC(=O)CCN4C(=O)CC(C)C4=O)C(C)C)cc3)CC(=O)[C@H](CSc3[nH]c4ccccc4c3C2)NC(=O)CNC1=O
• InChI: InChI=1S/C65H87N11O17S/c1-8-33(4)57-62(91)68-27-53(85)70-45-31-94-63-43(42-11-9-10-12-44(42)71-63)21-38(60(89)67-28-54(86)73-57)22-49(81)58(36(7)50(82)30-77)74-61(90)46-25-41(78)29-76(46)65(93)39(23-47(45)79)24-52(84)66-26-37-13-15-40(16-14-37)69-59(88)34(5)19-48(80)56(32(2)3)72-51(83)17-18-75-55(87)20-35(6)64(75)92/h9-16,32-36,38-39,41,45-46,50,56-58,71,77-78,82H,8,17-31H2,1-7H3,(H,66,84)(H,67,89)(H,68,91)(H,69,88)(H,70,85)(H,72,83)(H,73,86)(H,74,90)/t33-,34+,35?,36-,38+,39-,41?,45-,46-,50-,56-,57-,58-/m0/s1
• InChIKey: SBFKQYDDBLEEEY-WXUWCCAOSA-N
• XLogP: -0.17
• TPSA: 418.18 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1326.54
LogP ≤ 5	-0.17
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,5S)-N-[4-[[[2-[(1R,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-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide?

The IUPAC name of (2R,5S)-N-[4-[[[2-[(1R,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-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide (CID 164963178) is (2R,5S)-N-[4-[[[2-[(1R,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-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide.

What is the SMILES notation for (2R,5S)-N-[4-[[[2-[(1R,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-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide?

The canonical SMILES for (2R,5S)-N-[4-[[[2-[(1R,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-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide is 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@@H](NC(=O)CCN4C(=O)CC(C)C4=O)C(C)C)cc3)CC(=O)[C@H](CSc3[nH]c4ccccc4c3C2)NC(=O)CNC1=O.

What is the InChIKey of (2R,5S)-N-[4-[[[2-[(1R,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-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide?

The InChIKey is SBFKQYDDBLEEEY-WXUWCCAOSA-N. The full InChI is InChI=1S/C65H87N11O17S/c1-8-33(4)57-62(91)68-27-53(85)70-45-31-94-63-43(42-11-9-10-12-44(42)71-63)21-38(60(89)67-28-54(86)73-57)22-49(81)58(36(7)50(82)30-77)74-61(90)46-25-41(78)29-76(46)65(93)39(23-47(45)79)24-52(84)66-26-37-13-15-40(16-14-37)69-59(88)34(5)19-48(80)56(32(2)3)72-51(83)17-18-75-55(87)20-35(6)64(75)92/h9-16,32-36,38-39,41,45-46,50,56-58,71,77-78,82H,8,17-31H2,1-7H3,(H,66,84)(H,67,89)(H,68,91)(H,69,88)(H,70,85)(H,72,83)(H,73,86)(H,74,90)/t33-,34+,35?,36-,38+,39-,41?,45-,46-,50-,56-,57-,58-/m0/s1.

What are the key properties of (2R,5S)-N-[4-[[[2-[(1R,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-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide?

(2R,5S)-N-[4-[[[2-[(1R,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-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide has a molecular weight of 1326.54 g/mol, XLogP of -0.17, 19 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[4-[[[2-[(1R,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-5-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide is sourced from PubChem (CID 164963178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).