5-[[1-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-3-methyl-5-oxopentanoic acid
C68H101N13O22S2 — CID 158789781
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[[1-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-3-methyl-5-oxopentanoic acid
SMILESCC[C@H](C)[C@@H]1CC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS(=O)c3[nH]c4c(CSC5CCN(C(=O)CCOCCOCCOCCOCCn6cc(CNC(=O)CC(C)CC(=O)O)nn6)CC5)c(OC)ccc4c3C2)NC(=O)CNC1=O
InChIInChI=1S/C68H101N13O22S2/c1-6-39(3)47-27-43(83)31-71-63(93)41-25-48-46-7-8-55(99-5)49(36-104-45-9-12-79(13-10-45)59(90)11-15-100-17-19-102-21-22-103-20-18-101-16-14-80-33-42(77-78-80)30-70-57(88)23-38(2)24-60(91)92)62(46)76-67(48)105(98)37-51(73-58(89)32-72-64(47)94)65(95)74-50(29-56(69)87)68(97)81-34-44(84)28-52(81)66(96)75-61(53(85)26-41)40(4)54(86)35-82/h7-8,33,38-41,44-45,47,50-52,54,61,76,82,84,86H,6,9-32,34-37H2,1-5H3,(H2,69,87)(H,70,88)(H,71,93)(H,72,94)(H,73,89)(H,74,95)(H,75,96)(H,91,92)/t38?,39-,40-,41+,44+,47-,50-,51-,52-,54-,61-,105?/m0/s1
InChIKeyCVQYZDZXTZRYIA-MAWLTIADSA-N
MW1516.76 g/mol
LogP-2.35
Rot. Bonds32
About 5-[[1-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-3-methyl-5-oxopentanoic acid
5-[[1-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-3-methyl-5-oxopentanoic acid (PubChem CID 158789781) has the molecular formula C68H101N13O22S2 and a molecular weight of 1516.76 g/mol. Its IUPAC name is 5-[[1-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-3-methyl-5-oxopentanoic acid.
Molecular Properties
| Compound Name | 5-[[1-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-3-methyl-5-oxopentanoic acid |
|---|---|
| PubChem CID | 158789781 |
| Molecular Formula | C68H101N13O22S2 |
| Molecular Weight | 1516.76 g/mol |
| Exact Mass | 1515.66 |
| IUPAC Name | 5-[[1-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-3-methyl-5-oxopentanoic acid |
| SMILES | CC[C@H](C)[C@@H]1CC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS(=O)c3[nH]c4c(CSC5CCN(C(=O)CCOCCOCCOCCOCCn6cc(CNC(=O)CC(C)CC(=O)O)nn6)CC5)c(OC)ccc4c3C2)NC(=O)CNC1=O |
| InChI | InChI=1S/C68H101N13O22S2/c1-6-39(3)47-27-43(83)31-71-63(93)41-25-48-46-7-8-55(99-5)49(36-104-45-9-12-79(13-10-45)59(90)11-15-100-17-19-102-21-22-103-20-18-101-16-14-80-33-42(77-78-80)30-70-57(88)23-38(2)24-60(91)92)62(46)76-67(48)105(98)37-51(73-58(89)32-72-64(47)94)65(95)74-50(29-56(69)87)68(97)81-34-44(84)28-52(81)66(96)75-61(53(85)26-41)40(4)54(86)35-82/h7-8,33,38-41,44-45,47,50-52,54,61,76,82,84,86H,6,9-32,34-37H2,1-5H3,(H2,69,87)(H,70,88)(H,71,93)(H,72,94)(H,73,89)(H,74,95)(H,75,96)(H,91,92)/t38?,39-,40-,41+,44+,47-,50-,51-,52-,54-,61-,105?/m0/s1 |
| InChIKey | CVQYZDZXTZRYIA-MAWLTIADSA-N |
| XLogP | -2.35 |
| TPSA | 500.16 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 105 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1516.76 |
| LogP ≤ 5 | -2.35 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 5-[[1-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[[1-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-3-methyl-5-oxopentanoic acid (CID 158789781) is 5-[[1-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[1-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[1-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-3-methyl-5-oxopentanoic acid is CC[C@H](C)[C@@H]1CC(=O)CNC(=O)[C@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS(=O)c3[nH]c4c(CSC5CCN(C(=O)CCOCCOCCOCCOCCn6cc(CNC(=O)CC(C)CC(=O)O)nn6)CC5)c(OC)ccc4c3C2)NC(=O)CNC1=O.
What is the InChIKey of 5-[[1-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-3-methyl-5-oxopentanoic acid?
The InChIKey is CVQYZDZXTZRYIA-MAWLTIADSA-N. The full InChI is InChI=1S/C68H101N13O22S2/c1-6-39(3)47-27-43(83)31-71-63(93)41-25-48-46-7-8-55(99-5)49(36-104-45-9-12-79(13-10-45)59(90)11-15-100-17-19-102-21-22-103-20-18-101-16-14-80-33-42(77-78-80)30-70-57(88)23-38(2)24-60(91)92)62(46)76-67(48)105(98)37-51(73-58(89)32-72-64(47)94)65(95)74-50(29-56(69)87)68(97)81-34-44(84)28-52(81)66(96)75-61(53(85)26-41)40(4)54(86)35-82/h7-8,33,38-41,44-45,47,50-52,54,61,76,82,84,86H,6,9-32,34-37H2,1-5H3,(H2,69,87)(H,70,88)(H,71,93)(H,72,94)(H,73,89)(H,74,95)(H,75,96)(H,91,92)/t38?,39-,40-,41+,44+,47-,50-,51-,52-,54-,61-,105?/m0/s1.
What are the key properties of 5-[[1-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-3-methyl-5-oxopentanoic acid?
5-[[1-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-3-methyl-5-oxopentanoic acid has a molecular weight of 1516.76 g/mol, XLogP of -2.35, 32 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[2-[2-[2-[2-[3-[4-[[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-methoxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,25,29,32,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methylsulfanyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylamino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 158789781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158789781 — identifiers, structure, computed properties (public domain)
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