[3-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]carbamoyl]-5-(1-phenylethylcarbamoyl)phenyl]-methylcarbamic acid
C36H53N5O7 — CID 91587817
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[3-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]carbamoyl]-5-(1-phenylethylcarbamoyl)phenyl]-methylcarbamic acid
SMILESCC(C)CC(NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)C(=O)O)c1)C(O)CC(C)C(=O)NC(C(=O)NC(C)C)C(C)C
InChIInChI=1S/C36H53N5O7/c1-20(2)15-29(30(42)16-23(7)32(43)40-31(21(3)4)35(46)37-22(5)6)39-34(45)27-17-26(18-28(19-27)41(9)36(47)48)33(44)38-24(8)25-13-11-10-12-14-25/h10-14,17-24,29-31,42H,15-16H2,1-9H3,(H,37,46)(H,38,44)(H,39,45)(H,40,43)(H,47,48)
InChIKeyCEQBYQXXMJIKFS-UHFFFAOYSA-N
MW667.85 g/mol
LogP4.49
Rot. Bonds16
About [3-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]carbamoyl]-5-(1-phenylethylcarbamoyl)phenyl]-methylcarbamic acid
[3-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]carbamoyl]-5-(1-phenylethylcarbamoyl)phenyl]-methylcarbamic acid (PubChem CID 91587817) has the molecular formula C36H53N5O7 and a molecular weight of 667.85 g/mol. Its IUPAC name is [3-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]carbamoyl]-5-(1-phenylethylcarbamoyl)phenyl]-methylcarbamic acid.
Molecular Properties
| Compound Name | [3-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]carbamoyl]-5-(1-phenylethylcarbamoyl)phenyl]-methylcarbamic acid |
|---|---|
| PubChem CID | 91587817 |
| Molecular Formula | C36H53N5O7 |
| Molecular Weight | 667.85 g/mol |
| Exact Mass | 667.39 |
| IUPAC Name | [3-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]carbamoyl]-5-(1-phenylethylcarbamoyl)phenyl]-methylcarbamic acid |
| SMILES | CC(C)CC(NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)C(=O)O)c1)C(O)CC(C)C(=O)NC(C(=O)NC(C)C)C(C)C |
| InChI | InChI=1S/C36H53N5O7/c1-20(2)15-29(30(42)16-23(7)32(43)40-31(21(3)4)35(46)37-22(5)6)39-34(45)27-17-26(18-28(19-27)41(9)36(47)48)33(44)38-24(8)25-13-11-10-12-14-25/h10-14,17-24,29-31,42H,15-16H2,1-9H3,(H,37,46)(H,38,44)(H,39,45)(H,40,43)(H,47,48) |
| InChIKey | CEQBYQXXMJIKFS-UHFFFAOYSA-N |
| XLogP | 4.49 |
| TPSA | 177.17 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 6 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 48 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 667.85 |
| LogP ≤ 5 | 4.49 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 6 |
Frequently Asked Questions
What is the IUPAC name of [3-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]carbamoyl]-5-(1-phenylethylcarbamoyl)phenyl]-methylcarbamic acid?
The IUPAC name of [3-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]carbamoyl]-5-(1-phenylethylcarbamoyl)phenyl]-methylcarbamic acid (CID 91587817) is [3-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]carbamoyl]-5-(1-phenylethylcarbamoyl)phenyl]-methylcarbamic acid.
What is the SMILES notation for [3-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]carbamoyl]-5-(1-phenylethylcarbamoyl)phenyl]-methylcarbamic acid?
The canonical SMILES for [3-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]carbamoyl]-5-(1-phenylethylcarbamoyl)phenyl]-methylcarbamic acid is CC(C)CC(NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)C(=O)O)c1)C(O)CC(C)C(=O)NC(C(=O)NC(C)C)C(C)C.
What is the InChIKey of [3-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]carbamoyl]-5-(1-phenylethylcarbamoyl)phenyl]-methylcarbamic acid?
The InChIKey is CEQBYQXXMJIKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53N5O7/c1-20(2)15-29(30(42)16-23(7)32(43)40-31(21(3)4)35(46)37-22(5)6)39-34(45)27-17-26(18-28(19-27)41(9)36(47)48)33(44)38-24(8)25-13-11-10-12-14-25/h10-14,17-24,29-31,42H,15-16H2,1-9H3,(H,37,46)(H,38,44)(H,39,45)(H,40,43)(H,47,48).
What are the key properties of [3-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]carbamoyl]-5-(1-phenylethylcarbamoyl)phenyl]-methylcarbamic acid?
[3-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]carbamoyl]-5-(1-phenylethylcarbamoyl)phenyl]-methylcarbamic acid has a molecular weight of 667.85 g/mol, XLogP of 4.49, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]carbamoyl]-5-(1-phenylethylcarbamoyl)phenyl]-methylcarbamic acid is sourced from PubChem (CID 91587817), 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 91587817 — 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.