[4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
C90H145N15O21 — CID 126612815
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CNC(=O)CCn2c(CN(C)NC)cc3ccccc32)C(C)C)cc1)C(C)C
InChIInChI=1S/C90H145N15O21/c1-17-62(8)81(73(118-15)55-77(109)105-40-25-31-72(105)83(119-16)63(9)84(111)96-64(10)82(110)66-26-19-18-20-27-66)102(13)88(115)79(60(4)5)100-87(114)80(61(6)7)103(14)90(117)126-58-65-32-34-68(35-33-65)97-85(112)70(29-23-24-38-94-89(91)116)98-86(113)78(59(2)3)99-75(107)37-42-120-44-46-122-48-50-124-52-53-125-51-49-123-47-45-121-43-39-93-76(108)56-95-74(106)36-41-104-69(57-101(12)92-11)54-67-28-21-22-30-71(67)104/h18-22,26-28,30,32-35,54,59-64,70,72-73,78-83,92,110H,17,23-25,29,31,36-53,55-58H2,1-16H3,(H,93,108)(H,95,106)(H,96,111)(H,97,112)(H,98,113)(H,99,107)(H,100,114)(H3,91,94,116)/t62-,63+,64+,70-,72-,73+,78-,79-,80-,81-,82+,83+/m0/s1
InChIKeyYJSHXGRZFKLNGA-PRBNUHNJSA-N
MW1773.23 g/mol
LogP5.32
Rot. Bonds62
About [4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
[4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 126612815) has the molecular formula C90H145N15O21 and a molecular weight of 1773.23 g/mol. Its IUPAC name is [4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.
Molecular Properties
| Compound Name | [4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate |
|---|---|
| PubChem CID | 126612815 |
| Molecular Formula | C90H145N15O21 |
| Molecular Weight | 1773.23 g/mol |
| Exact Mass | 1772.07 |
| IUPAC Name | [4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate |
| SMILES | CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CNC(=O)CCn2c(CN(C)NC)cc3ccccc32)C(C)C)cc1)C(C)C |
| InChI | InChI=1S/C90H145N15O21/c1-17-62(8)81(73(118-15)55-77(109)105-40-25-31-72(105)83(119-16)63(9)84(111)96-64(10)82(110)66-26-19-18-20-27-66)102(13)88(115)79(60(4)5)100-87(114)80(61(6)7)103(14)90(117)126-58-65-32-34-68(35-33-65)97-85(112)70(29-23-24-38-94-89(91)116)98-86(113)78(59(2)3)99-75(107)37-42-120-44-46-122-48-50-124-52-53-125-51-49-123-47-45-121-43-39-93-76(108)56-95-74(106)36-41-104-69(57-101(12)92-11)54-67-28-21-22-30-71(67)104/h18-22,26-28,30,32-35,54,59-64,70,72-73,78-83,92,110H,17,23-25,29,31,36-53,55-58H2,1-16H3,(H,93,108)(H,95,106)(H,96,111)(H,97,112)(H,98,113)(H,99,107)(H,100,114)(H3,91,94,116)/t62-,63+,64+,70-,72-,73+,78-,79-,80-,81-,82+,83+/m0/s1 |
| InChIKey | YJSHXGRZFKLNGA-PRBNUHNJSA-N |
| XLogP | 5.32 |
| TPSA | 443.25 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 62 |
| Heavy Atoms | 126 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1773.23 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 24 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of [4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The IUPAC name of [4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 126612815) is [4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.
What is the SMILES notation for [4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The canonical SMILES for [4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CNC(=O)CCn2c(CN(C)NC)cc3ccccc32)C(C)C)cc1)C(C)C.
What is the InChIKey of [4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
The InChIKey is YJSHXGRZFKLNGA-PRBNUHNJSA-N. The full InChI is InChI=1S/C90H145N15O21/c1-17-62(8)81(73(118-15)55-77(109)105-40-25-31-72(105)83(119-16)63(9)84(111)96-64(10)82(110)66-26-19-18-20-27-66)102(13)88(115)79(60(4)5)100-87(114)80(61(6)7)103(14)90(117)126-58-65-32-34-68(35-33-65)97-85(112)70(29-23-24-38-94-89(91)116)98-86(113)78(59(2)3)99-75(107)37-42-120-44-46-122-48-50-124-52-53-125-51-49-123-47-45-121-43-39-93-76(108)56-95-74(106)36-41-104-69(57-101(12)92-11)54-67-28-21-22-30-71(67)104/h18-22,26-28,30,32-35,54,59-64,70,72-73,78-83,92,110H,17,23-25,29,31,36-53,55-58H2,1-16H3,(H,93,108)(H,95,106)(H,96,111)(H,97,112)(H,98,113)(H,99,107)(H,100,114)(H3,91,94,116)/t62-,63+,64+,70-,72-,73+,78-,79-,80-,81-,82+,83+/m0/s1.
What are the key properties of [4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?
[4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1773.23 g/mol, XLogP of 5.32, 62 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[3-[2-[2-[2-[2-[2-[2-[[2-[3-[2-[[methyl(methylamino)amino]methyl]indol-1-yl]propanoylamino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 126612815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 126612815 — identifiers, structure, computed properties (public domain)
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