(2S)-N-[4-[[[2-[(1R,4S,10S,12S,15S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,13,29,32,35,38-heptaoxo-26-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.06,10.017,25.018,23]octatriaconta-17(25),18,20,22-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanamide
C57H74N14O15S — CID 156577241
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(2S)-N-[4-[[[2-[(1R,4S,10S,12S,15S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,13,29,32,35,38-heptaoxo-26-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.06,10.017,25.018,23]octatriaconta-17(25),18,20,22-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanamide
SMILESCC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)SC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(=O)NCc1ccc(NC(=O)[C@H](C)NC(=O)CNC(=O)CCN3C(=O)C=CC3=O)cc1)C(=O)N1CCC[C@H]1N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2
InChIInChI=1S/C57H74N14O15S/c1-5-29(2)49-54(84)61-25-45(77)64-39-28-87-56-35(34-9-6-7-10-36(34)67-56)21-37(52(82)60-26-46(78)69-49)65-55(85)50(30(3)40(73)27-72)68-41-11-8-19-70(41)57(86)38(66-53(39)83)22-43(75)58-23-32-12-14-33(15-13-32)63-51(81)31(4)62-44(76)24-59-42(74)18-20-71-47(79)16-17-48(71)80/h6-7,9-10,12-17,29-31,37-41,49-50,67-68,72-73H,5,8,11,18-28H2,1-4H3,(H,58,75)(H,59,74)(H,60,82)(H,61,84)(H,62,76)(H,63,81)(H,64,77)(H,65,85)(H,66,83)(H,69,78)/t29-,30-,31-,37-,38-,39-,40-,41-,49-,50-/m0/s1
InChIKeyJLXKNHVZRIKTEK-GSFWWVQHSA-N
MW1227.37 g/mol
LogP-3.48
Rot. Bonds17
About (2S)-N-[4-[[[2-[(1R,4S,10S,12S,15S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,13,29,32,35,38-heptaoxo-26-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.06,10.017,25.018,23]octatriaconta-17(25),18,20,22-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanamide
(2S)-N-[4-[[[2-[(1R,4S,10S,12S,15S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,13,29,32,35,38-heptaoxo-26-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.06,10.017,25.018,23]octatriaconta-17(25),18,20,22-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanamide (PubChem CID 156577241) has the molecular formula C57H74N14O15S and a molecular weight of 1227.37 g/mol. Its IUPAC name is (2S)-N-[4-[[[2-[(1R,4S,10S,12S,15S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,13,29,32,35,38-heptaoxo-26-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.06,10.017,25.018,23]octatriaconta-17(25),18,20,22-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanamide.
Molecular Properties
| Compound Name | (2S)-N-[4-[[[2-[(1R,4S,10S,12S,15S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,13,29,32,35,38-heptaoxo-26-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.06,10.017,25.018,23]octatriaconta-17(25),18,20,22-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanamide |
|---|---|
| PubChem CID | 156577241 |
| Molecular Formula | C57H74N14O15S |
| Molecular Weight | 1227.37 g/mol |
| Exact Mass | 1226.52 |
| IUPAC Name | (2S)-N-[4-[[[2-[(1R,4S,10S,12S,15S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,13,29,32,35,38-heptaoxo-26-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.06,10.017,25.018,23]octatriaconta-17(25),18,20,22-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanamide |
| SMILES | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)SC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(=O)NCc1ccc(NC(=O)[C@H](C)NC(=O)CNC(=O)CCN3C(=O)C=CC3=O)cc1)C(=O)N1CCC[C@H]1N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2 |
| InChI | InChI=1S/C57H74N14O15S/c1-5-29(2)49-54(84)61-25-45(77)64-39-28-87-56-35(34-9-6-7-10-36(34)67-56)21-37(52(82)60-26-46(78)69-49)65-55(85)50(30(3)40(73)27-72)68-41-11-8-19-70(41)57(86)38(66-53(39)83)22-43(75)58-23-32-12-14-33(15-13-32)63-51(81)31(4)62-44(76)24-59-42(74)18-20-71-47(79)16-17-48(71)80/h6-7,9-10,12-17,29-31,37-41,49-50,67-68,72-73H,5,8,11,18-28H2,1-4H3,(H,58,75)(H,59,74)(H,60,82)(H,61,84)(H,62,76)(H,63,81)(H,64,77)(H,65,85)(H,66,83)(H,69,78)/t29-,30-,31-,37-,38-,39-,40-,41-,49-,50-/m0/s1 |
| InChIKey | JLXKNHVZRIKTEK-GSFWWVQHSA-N |
| XLogP | -3.48 |
| TPSA | 416.97 Ų |
| H-Bond Donors | 14 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 87 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1227.37 |
| LogP ≤ 5 | -3.48 |
| H-Bond Donors ≤ 5 | 14 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (2S)-N-[4-[[[2-[(1R,4S,10S,12S,15S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,13,29,32,35,38-heptaoxo-26-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.06,10.017,25.018,23]octatriaconta-17(25),18,20,22-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanamide?
The IUPAC name of (2S)-N-[4-[[[2-[(1R,4S,10S,12S,15S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,13,29,32,35,38-heptaoxo-26-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.06,10.017,25.018,23]octatriaconta-17(25),18,20,22-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanamide (CID 156577241) is (2S)-N-[4-[[[2-[(1R,4S,10S,12S,15S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,13,29,32,35,38-heptaoxo-26-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.06,10.017,25.018,23]octatriaconta-17(25),18,20,22-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[4-[[[2-[(1R,4S,10S,12S,15S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,13,29,32,35,38-heptaoxo-26-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.06,10.017,25.018,23]octatriaconta-17(25),18,20,22-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-[4-[[[2-[(1R,4S,10S,12S,15S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,13,29,32,35,38-heptaoxo-26-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.06,10.017,25.018,23]octatriaconta-17(25),18,20,22-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanamide is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)SC[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(=O)NCc1ccc(NC(=O)[C@H](C)NC(=O)CNC(=O)CCN3C(=O)C=CC3=O)cc1)C(=O)N1CCC[C@H]1N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2.
What is the InChIKey of (2S)-N-[4-[[[2-[(1R,4S,10S,12S,15S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,13,29,32,35,38-heptaoxo-26-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.06,10.017,25.018,23]octatriaconta-17(25),18,20,22-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanamide?
The InChIKey is JLXKNHVZRIKTEK-GSFWWVQHSA-N. The full InChI is InChI=1S/C57H74N14O15S/c1-5-29(2)49-54(84)61-25-45(77)64-39-28-87-56-35(34-9-6-7-10-36(34)67-56)21-37(52(82)60-26-46(78)69-49)65-55(85)50(30(3)40(73)27-72)68-41-11-8-19-70(41)57(86)38(66-53(39)83)22-43(75)58-23-32-12-14-33(15-13-32)63-51(81)31(4)62-44(76)24-59-42(74)18-20-71-47(79)16-17-48(71)80/h6-7,9-10,12-17,29-31,37-41,49-50,67-68,72-73H,5,8,11,18-28H2,1-4H3,(H,58,75)(H,59,74)(H,60,82)(H,61,84)(H,62,76)(H,63,81)(H,64,77)(H,65,85)(H,66,83)(H,69,78)/t29-,30-,31-,37-,38-,39-,40-,41-,49-,50-/m0/s1.
What are the key properties of (2S)-N-[4-[[[2-[(1R,4S,10S,12S,15S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,13,29,32,35,38-heptaoxo-26-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.06,10.017,25.018,23]octatriaconta-17(25),18,20,22-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanamide?
(2S)-N-[4-[[[2-[(1R,4S,10S,12S,15S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,13,29,32,35,38-heptaoxo-26-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.06,10.017,25.018,23]octatriaconta-17(25),18,20,22-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanamide has a molecular weight of 1227.37 g/mol, XLogP of -3.48, 17 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[[[2-[(1R,4S,10S,12S,15S,33S)-33-[(2S)-butan-2-yl]-12-[(2R,3R)-3,4-dihydroxybutan-2-yl]-2,5,13,29,32,35,38-heptaoxo-26-thia-3,6,11,14,24,28,31,34,37-nonazapentacyclo[13.12.11.06,10.017,25.018,23]octatriaconta-17(25),18,20,22-tetraen-4-yl]acetyl]amino]methyl]phenyl]-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetyl]amino]propanamide is sourced from PubChem (CID 156577241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156577241 — identifiers, structure, computed properties (public domain)
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