N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide
C61H67N13O10 — CID 155530318
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide
SMILESCN(C(=O)c1cnc2ccccc2c1)[C@@H](CCn1cc(C[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(N)=O)N(C)C(=O)c2cnc3ccccc3c2)nn1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C61H67N13O10/c1-68(56(79)41-27-39-19-11-13-21-46(39)64-32-41)48(60(83)73-35-44(75)30-52(73)58(81)69(2)49(54(62)77)25-37-15-7-5-8-16-37)23-24-72-34-43(66-67-72)29-51(71(4)57(80)42-28-40-20-12-14-22-47(40)65-33-42)61(84)74-36-45(76)31-53(74)59(82)70(3)50(55(63)78)26-38-17-9-6-10-18-38/h5-22,27-28,32-34,44-45,48-53,75-76H,23-26,29-31,35-36H2,1-4H3,(H2,62,77)(H2,63,78)/t44-,45-,48+,49+,50+,51+,52+,53+/m1/s1
InChIKeyPLXHYAKABHUSGV-MTBYLCCISA-N
MW1142.29 g/mol
LogP1.62
Rot. Bonds21
About N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide
N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide (PubChem CID 155530318) has the molecular formula C61H67N13O10 and a molecular weight of 1142.29 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide.
Molecular Properties
| Compound Name | N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide |
|---|---|
| PubChem CID | 155530318 |
| Molecular Formula | C61H67N13O10 |
| Molecular Weight | 1142.29 g/mol |
| Exact Mass | 1141.51 |
| IUPAC Name | N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide |
| SMILES | CN(C(=O)c1cnc2ccccc2c1)[C@@H](CCn1cc(C[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(N)=O)N(C)C(=O)c2cnc3ccccc3c2)nn1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O |
| InChI | InChI=1S/C61H67N13O10/c1-68(56(79)41-27-39-19-11-13-21-46(39)64-32-41)48(60(83)73-35-44(75)30-52(73)58(81)69(2)49(54(62)77)25-37-15-7-5-8-16-37)23-24-72-34-43(66-67-72)29-51(71(4)57(80)42-28-40-20-12-14-22-47(40)65-33-42)61(84)74-36-45(76)31-53(74)59(82)70(3)50(55(63)78)26-38-17-9-6-10-18-38/h5-22,27-28,32-34,44-45,48-53,75-76H,23-26,29-31,35-36H2,1-4H3,(H2,62,77)(H2,63,78)/t44-,45-,48+,49+,50+,51+,52+,53+/m1/s1 |
| InChIKey | PLXHYAKABHUSGV-MTBYLCCISA-N |
| XLogP | 1.62 |
| TPSA | 304.99 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 84 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1142.29 |
| LogP ≤ 5 | 1.62 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 15 |
Frequently Asked Questions
What is the IUPAC name of N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide?
The IUPAC name of N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide (CID 155530318) is N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide is CN(C(=O)c1cnc2ccccc2c1)[C@@H](CCn1cc(C[C@@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N(C)[C@@H](Cc2ccccc2)C(N)=O)N(C)C(=O)c2cnc3ccccc3c2)nn1)C(=O)N1C[C@H](O)C[C@H]1C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide?
The InChIKey is PLXHYAKABHUSGV-MTBYLCCISA-N. The full InChI is InChI=1S/C61H67N13O10/c1-68(56(79)41-27-39-19-11-13-21-46(39)64-32-41)48(60(83)73-35-44(75)30-52(73)58(81)69(2)49(54(62)77)25-37-15-7-5-8-16-37)23-24-72-34-43(66-67-72)29-51(71(4)57(80)42-28-40-20-12-14-22-47(40)65-33-42)61(84)74-36-45(76)31-53(74)59(82)70(3)50(55(63)78)26-38-17-9-6-10-18-38/h5-22,27-28,32-34,44-45,48-53,75-76H,23-26,29-31,35-36H2,1-4H3,(H2,62,77)(H2,63,78)/t44-,45-,48+,49+,50+,51+,52+,53+/m1/s1.
What are the key properties of N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide?
N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide has a molecular weight of 1142.29 g/mol, XLogP of 1.62, 21 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-4-[4-[(2S)-3-[(2S,4R)-2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-2-[methyl(quinoline-3-carbonyl)amino]-3-oxopropyl]triazol-1-yl]-1-oxobutan-2-yl]-N-methylquinoline-3-carboxamide is sourced from PubChem (CID 155530318), 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 155530318 — 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.