(2R)-N-[4-[[[2-[(1S,4S,8R,10S,13S,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-6,15,25,29,32,35,38-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-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide
C66H89N11O17S — CID 152874467
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2R)-N-[4-[[[2-[(1S,4S,8R,10S,13S,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-6,15,25,29,32,35,38-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-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide
SMILESCC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2Cc3c([nH]c4ccccc34)CC[C@H](NC(=O)CNC1=O)C(=O)C[C@@H](CC(=O)NCc1ccc(NC(=O)[C@H](C)CC(=O)C(NC(=O)CCN3C(=O)CC(SC)C3=O)C(C)C)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)C[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2
InChIInChI=1S/C66H89N11O17S/c1-8-34(4)60-64(92)69-29-56(86)72-46-18-17-45-43(41-11-9-10-12-44(41)71-45)25-47(63(91)68-30-57(87)75-60)73-62(90)42(36(6)52(83)32-78)26-50(81)48-24-40(79)31-77(48)65(93)38(22-49(46)80)23-55(85)67-28-37-13-15-39(16-14-37)70-61(89)35(5)21-51(82)59(33(2)3)74-54(84)19-20-76-58(88)27-53(95-7)66(76)94/h9-16,33-36,38,40,42,46-48,52-53,59-60,71,78-79,83H,8,17-32H2,1-7H3,(H,67,85)(H,68,91)(H,69,92)(H,70,89)(H,72,86)(H,73,90)(H,74,84)(H,75,87)/t34-,35+,36+,38-,40+,42-,46-,47?,48-,52-,53?,59?,60-/m0/s1
InChIKeyUAAYABKDYZFMBC-FBTNWDOFSA-N
MW1340.56 g/mol
LogP-0.23
Rot. Bonds20
About (2R)-N-[4-[[[2-[(1S,4S,8R,10S,13S,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-6,15,25,29,32,35,38-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-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide
(2R)-N-[4-[[[2-[(1S,4S,8R,10S,13S,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-6,15,25,29,32,35,38-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-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide (PubChem CID 152874467) has the molecular formula C66H89N11O17S and a molecular weight of 1340.56 g/mol. Its IUPAC name is (2R)-N-[4-[[[2-[(1S,4S,8R,10S,13S,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-6,15,25,29,32,35,38-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-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide.
Molecular Properties
| Compound Name | (2R)-N-[4-[[[2-[(1S,4S,8R,10S,13S,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-6,15,25,29,32,35,38-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-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide |
|---|---|
| PubChem CID | 152874467 |
| Molecular Formula | C66H89N11O17S |
| Molecular Weight | 1340.56 g/mol |
| Exact Mass | 1339.62 |
| IUPAC Name | (2R)-N-[4-[[[2-[(1S,4S,8R,10S,13S,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-6,15,25,29,32,35,38-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-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide |
| SMILES | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2Cc3c([nH]c4ccccc34)CC[C@H](NC(=O)CNC1=O)C(=O)C[C@@H](CC(=O)NCc1ccc(NC(=O)[C@H](C)CC(=O)C(NC(=O)CCN3C(=O)CC(SC)C3=O)C(C)C)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)C[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2 |
| InChI | InChI=1S/C66H89N11O17S/c1-8-34(4)60-64(92)69-29-56(86)72-46-18-17-45-43(41-11-9-10-12-44(41)71-45)25-47(63(91)68-30-57(87)75-60)73-62(90)42(36(6)52(83)32-78)26-50(81)48-24-40(79)31-77(48)65(93)38(22-49(46)80)23-55(85)67-28-37-13-15-39(16-14-37)70-61(89)35(5)21-51(82)59(33(2)3)74-54(84)19-20-76-58(88)27-53(95-7)66(76)94/h9-16,33-36,38,40,42,46-48,52-53,59-60,71,78-79,83H,8,17-32H2,1-7H3,(H,67,85)(H,68,91)(H,69,92)(H,70,89)(H,72,86)(H,73,90)(H,74,84)(H,75,87)/t34-,35+,36+,38-,40+,42-,46-,47?,48-,52-,53?,59?,60-/m0/s1 |
| InChIKey | UAAYABKDYZFMBC-FBTNWDOFSA-N |
| XLogP | -0.23 |
| TPSA | 418.18 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 95 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1340.56 |
| LogP ≤ 5 | -0.23 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2R)-N-[4-[[[2-[(1S,4S,8R,10S,13S,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-6,15,25,29,32,35,38-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-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide?
The IUPAC name of (2R)-N-[4-[[[2-[(1S,4S,8R,10S,13S,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-6,15,25,29,32,35,38-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-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide (CID 152874467) is (2R)-N-[4-[[[2-[(1S,4S,8R,10S,13S,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-6,15,25,29,32,35,38-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-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide.
What is the SMILES notation for (2R)-N-[4-[[[2-[(1S,4S,8R,10S,13S,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-6,15,25,29,32,35,38-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-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide?
The canonical SMILES for (2R)-N-[4-[[[2-[(1S,4S,8R,10S,13S,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-6,15,25,29,32,35,38-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-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2Cc3c([nH]c4ccccc34)CC[C@H](NC(=O)CNC1=O)C(=O)C[C@@H](CC(=O)NCc1ccc(NC(=O)[C@H](C)CC(=O)C(NC(=O)CCN3C(=O)CC(SC)C3=O)C(C)C)cc1)C(=O)N1C[C@H](O)C[C@H]1C(=O)C[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2.
What is the InChIKey of (2R)-N-[4-[[[2-[(1S,4S,8R,10S,13S,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-6,15,25,29,32,35,38-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-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide?
The InChIKey is UAAYABKDYZFMBC-FBTNWDOFSA-N. The full InChI is InChI=1S/C66H89N11O17S/c1-8-34(4)60-64(92)69-29-56(86)72-46-18-17-45-43(41-11-9-10-12-44(41)71-45)25-47(63(91)68-30-57(87)75-60)73-62(90)42(36(6)52(83)32-78)26-50(81)48-24-40(79)31-77(48)65(93)38(22-49(46)80)23-55(85)67-28-37-13-15-39(16-14-37)70-61(89)35(5)21-51(82)59(33(2)3)74-54(84)19-20-76-58(88)27-53(95-7)66(76)94/h9-16,33-36,38,40,42,46-48,52-53,59-60,71,78-79,83H,8,17-32H2,1-7H3,(H,67,85)(H,68,91)(H,69,92)(H,70,89)(H,72,86)(H,73,90)(H,74,84)(H,75,87)/t34-,35+,36+,38-,40+,42-,46-,47?,48-,52-,53?,59?,60-/m0/s1.
What are the key properties of (2R)-N-[4-[[[2-[(1S,4S,8R,10S,13S,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-6,15,25,29,32,35,38-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-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide?
(2R)-N-[4-[[[2-[(1S,4S,8R,10S,13S,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-6,15,25,29,32,35,38-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-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide has a molecular weight of 1340.56 g/mol, XLogP of -0.23, 20 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-[[[2-[(1S,4S,8R,10S,13S,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-6,15,25,29,32,35,38-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-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-oxoheptanamide is sourced from PubChem (CID 152874467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 152874467 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.