2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[1-[[(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]carbamoyl]cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid
C54H57FN10O15 — CID 168849195
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[1-[[(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]carbamoyl]cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)C1(OCNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](CNCC(=O)O)N2C(=O)C=CC2=O)CCC1)CC3
InChIInChI=1S/C54H57FN10O15/c1-3-54(78)32-17-37-47-30(24-64(37)50(75)31(32)25-79-52(54)77)46-34(11-10-29-27(2)33(55)18-35(62-47)45(29)46)63-51(76)53(14-7-15-53)80-26-60-40(67)21-58-48(73)36(16-28-8-5-4-6-9-28)61-41(68)22-57-39(66)20-59-49(74)38(19-56-23-44(71)72)65-42(69)12-13-43(65)70/h4-6,8-9,12-13,17-18,34,36,38,56,78H,3,7,10-11,14-16,19-26H2,1-2H3,(H,57,66)(H,58,73)(H,59,74)(H,60,67)(H,61,68)(H,63,76)(H,71,72)/t34-,36-,38-,54-/m0/s1
InChIKeyNZPJSNDYROJAMS-FDWLLCTNSA-N
MW1105.10 g/mol
LogP-1.31
Rot. Bonds22
About 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[1-[[(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]carbamoyl]cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid
2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[1-[[(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]carbamoyl]cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid (PubChem CID 168849195) has the molecular formula C54H57FN10O15 and a molecular weight of 1105.10 g/mol. Its IUPAC name is 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[1-[[(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]carbamoyl]cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[1-[[(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]carbamoyl]cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid |
|---|---|
| PubChem CID | 168849195 |
| Molecular Formula | C54H57FN10O15 |
| Molecular Weight | 1105.10 g/mol |
| Exact Mass | 1104.40 |
| IUPAC Name | 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[1-[[(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]carbamoyl]cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid |
| SMILES | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)C1(OCNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](CNCC(=O)O)N2C(=O)C=CC2=O)CCC1)CC3 |
| InChI | InChI=1S/C54H57FN10O15/c1-3-54(78)32-17-37-47-30(24-64(37)50(75)31(32)25-79-52(54)77)46-34(11-10-29-27(2)33(55)18-35(62-47)45(29)46)63-51(76)53(14-7-15-53)80-26-60-40(67)21-58-48(73)36(16-28-8-5-4-6-9-28)61-41(68)22-57-39(66)20-59-49(74)38(19-56-23-44(71)72)65-42(69)12-13-43(65)70/h4-6,8-9,12-13,17-18,34,36,38,56,78H,3,7,10-11,14-16,19-26H2,1-2H3,(H,57,66)(H,58,73)(H,59,74)(H,60,67)(H,61,68)(H,63,76)(H,71,72)/t34-,36-,38-,54-/m0/s1 |
| InChIKey | NZPJSNDYROJAMS-FDWLLCTNSA-N |
| XLogP | -1.31 |
| TPSA | 351.96 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 80 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1105.10 |
| LogP ≤ 5 | -1.31 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 17 |
Computed Properties (RDKit)
| Structural Alerts | {'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-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[1-[[(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]carbamoyl]cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[1-[[(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]carbamoyl]cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid (CID 168849195) is 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[1-[[(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]carbamoyl]cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[1-[[(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]carbamoyl]cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[1-[[(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]carbamoyl]cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)C1(OCNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](CNCC(=O)O)N2C(=O)C=CC2=O)CCC1)CC3.
What is the InChIKey of 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[1-[[(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]carbamoyl]cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid?
The InChIKey is NZPJSNDYROJAMS-FDWLLCTNSA-N. The full InChI is InChI=1S/C54H57FN10O15/c1-3-54(78)32-17-37-47-30(24-64(37)50(75)31(32)25-79-52(54)77)46-34(11-10-29-27(2)33(55)18-35(62-47)45(29)46)63-51(76)53(14-7-15-53)80-26-60-40(67)21-58-48(73)36(16-28-8-5-4-6-9-28)61-41(68)22-57-39(66)20-59-49(74)38(19-56-23-44(71)72)65-42(69)12-13-43(65)70/h4-6,8-9,12-13,17-18,34,36,38,56,78H,3,7,10-11,14-16,19-26H2,1-2H3,(H,57,66)(H,58,73)(H,59,74)(H,60,67)(H,61,68)(H,63,76)(H,71,72)/t34-,36-,38-,54-/m0/s1.
What are the key properties of 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[1-[[(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]carbamoyl]cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid?
2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[1-[[(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]carbamoyl]cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid has a molecular weight of 1105.10 g/mol, XLogP of -1.31, 22 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(2,5-dioxopyrrol-1-yl)-3-[[2-[[2-[[(2S)-1-[[2-[[1-[[(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]carbamoyl]cyclobutyl]oxymethylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-oxopropyl]amino]acetic acid is sourced from PubChem (CID 168849195), 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 168849195 — 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.