2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
C53H60FN9O15 — CID 171559139
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCCOCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCOCCN1C(=O)CC(C)C1=O)CC3
InChIInChI=1S/C53H60FN9O15/c1-4-53(74)34-20-39-47-32(25-63(39)50(71)33(34)26-78-51(53)72)46-36(11-10-31-29(3)35(54)21-37(60-47)45(31)46)61-52(73)77-17-16-76-27-58-42(66)23-57-48(69)38(19-30-8-6-5-7-9-30)59-43(67)24-56-41(65)22-55-40(64)12-14-75-15-13-62-44(68)18-28(2)49(62)70/h5-9,20-21,28,36,38,74H,4,10-19,22-27H2,1-3H3,(H,55,64)(H,56,65)(H,57,69)(H,58,66)(H,59,67)(H,61,73)/t28?,36-,38-,53-/m0/s1
InChIKeyFEYFBPQGKBMFCP-FTAUXNMQSA-N
MW1082.11 g/mol
LogP0.21
Rot. Bonds23
About 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate
2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate (PubChem CID 171559139) has the molecular formula C53H60FN9O15 and a molecular weight of 1082.11 g/mol. Its IUPAC name is 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate.
Molecular Properties
| Compound Name | 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate |
|---|---|
| PubChem CID | 171559139 |
| Molecular Formula | C53H60FN9O15 |
| Molecular Weight | 1082.11 g/mol |
| Exact Mass | 1081.42 |
| IUPAC Name | 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate |
| SMILES | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCCOCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCOCCN1C(=O)CC(C)C1=O)CC3 |
| InChI | InChI=1S/C53H60FN9O15/c1-4-53(74)34-20-39-47-32(25-63(39)50(71)33(34)26-78-51(53)72)46-36(11-10-31-29(3)35(54)21-37(60-47)45(31)46)61-52(73)77-17-16-76-27-58-42(66)23-57-48(69)38(19-30-8-6-5-7-9-30)59-43(67)24-56-41(65)22-55-40(64)12-14-75-15-13-62-44(68)18-28(2)49(62)70/h5-9,20-21,28,36,38,74H,4,10-19,22-27H2,1-3H3,(H,55,64)(H,56,65)(H,57,69)(H,58,66)(H,59,67)(H,61,73)/t28?,36-,38-,53-/m0/s1 |
| InChIKey | FEYFBPQGKBMFCP-FTAUXNMQSA-N |
| XLogP | 0.21 |
| TPSA | 321.09 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 78 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1082.11 |
| LogP ≤ 5 | 0.21 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?
The IUPAC name of 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate (CID 171559139) is 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate.
What is the SMILES notation for 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?
The canonical SMILES for 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)OCCOCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCOCCN1C(=O)CC(C)C1=O)CC3.
What is the InChIKey of 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?
The InChIKey is FEYFBPQGKBMFCP-FTAUXNMQSA-N. The full InChI is InChI=1S/C53H60FN9O15/c1-4-53(74)34-20-39-47-32(25-63(39)50(71)33(34)26-78-51(53)72)46-36(11-10-31-29(3)35(54)21-37(60-47)45(31)46)61-52(73)77-17-16-76-27-58-42(66)23-57-48(69)38(19-30-8-6-5-7-9-30)59-43(67)24-56-41(65)22-55-40(64)12-14-75-15-13-62-44(68)18-28(2)49(62)70/h5-9,20-21,28,36,38,74H,4,10-19,22-27H2,1-3H3,(H,55,64)(H,56,65)(H,57,69)(H,58,66)(H,59,67)(H,61,73)/t28?,36-,38-,53-/m0/s1.
What are the key properties of 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate?
2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate has a molecular weight of 1082.11 g/mol, XLogP of 0.21, 23 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[[(2S)-2-[[2-[[2-[3-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]ethyl N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]carbamate is sourced from PubChem (CID 171559139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 171559139 — identifiers, structure, computed properties (public domain)
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