Ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
C37H47N3O7 — CID 54256518
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)N(Cc1ccc(OCCN2CCOCC2)cc1)[C@H]1c2ccccc2C[C@H]1O
InChIInChI=1S/C37H47N3O7/c1-2-46-37(44)38-32(24-27-8-4-3-5-9-27)33(41)16-17-35(43)40(36-31-11-7-6-10-29(31)25-34(36)42)26-28-12-14-30(15-13-28)47-23-20-39-18-21-45-22-19-39/h3-15,32-34,36,41-42H,2,16-26H2,1H3,(H,38,44)/t32-,33-,34+,36-/m0/s1
InChIKeyRALKTQPWWUPEFK-BCZBACRNSA-N
MW645.80 g/mol
LogP3.88
Rot. Bonds15
About Ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate
Ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (PubChem CID 54256518) has the molecular formula C37H47N3O7 and a molecular weight of 645.80 g/mol. Its IUPAC name is ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate.
Molecular Properties
| Compound Name | Ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate |
|---|---|
| PubChem CID | 54256518 |
| Molecular Formula | C37H47N3O7 |
| Molecular Weight | 645.80 g/mol |
| Exact Mass | 645.34 |
| IUPAC Name | ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate |
| SMILES | CCOC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)N(Cc1ccc(OCCN2CCOCC2)cc1)[C@H]1c2ccccc2C[C@H]1O |
| InChI | InChI=1S/C37H47N3O7/c1-2-46-37(44)38-32(24-27-8-4-3-5-9-27)33(41)16-17-35(43)40(36-31-11-7-6-10-29(31)25-34(36)42)26-28-12-14-30(15-13-28)47-23-20-39-18-21-45-22-19-39/h3-15,32-34,36,41-42H,2,16-26H2,1H3,(H,38,44)/t32-,33-,34+,36-/m0/s1 |
| InChIKey | RALKTQPWWUPEFK-BCZBACRNSA-N |
| XLogP | 3.88 |
| TPSA | 120.80 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 8 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 47 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 645.80 |
| LogP ≤ 5 | 3.88 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Frequently Asked Questions
What is the IUPAC name of Ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The IUPAC name of Ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate (CID 54256518) is ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate.
What is the SMILES notation for Ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The canonical SMILES for Ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is CCOC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CCC(=O)N(Cc1ccc(OCCN2CCOCC2)cc1)[C@H]1c2ccccc2C[C@H]1O.
What is the InChIKey of Ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
The InChIKey is RALKTQPWWUPEFK-BCZBACRNSA-N. The full InChI is InChI=1S/C37H47N3O7/c1-2-46-37(44)38-32(24-27-8-4-3-5-9-27)33(41)16-17-35(43)40(36-31-11-7-6-10-29(31)25-34(36)42)26-28-12-14-30(15-13-28)47-23-20-39-18-21-45-22-19-39/h3-15,32-34,36,41-42H,2,16-26H2,1H3,(H,38,44)/t32-,33-,34+,36-/m0/s1.
What are the key properties of Ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate?
Ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate has a molecular weight of 645.80 g/mol, XLogP of 3.88, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl N-[(2S,3S)-3-hydroxy-6-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]amino]-6-oxo-1-phenylhexan-2-yl]carbamate is sourced from PubChem (CID 54256518), 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 54256518 — 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.