Methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
C39H49N7O6S — CID 158830694
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmethyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1C1=Nc2ccc(/C=C/c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)s3)cc2C1)C(C)C
InChIInChI=1S/C39H49N7O6S/c1-22(2)33(43-38(49)51-5)36(47)45-17-7-9-30(45)28-20-25-19-24(12-15-27(25)41-28)11-13-26-14-16-32(53-26)29-21-40-35(42-29)31-10-8-18-46(31)37(48)34(23(3)4)44-39(50)52-6/h11-16,19,21-23,30-31,33-34H,7-10,17-18,20H2,1-6H3,(H,40,42)(H,43,49)(H,44,50)/b13-11+/t30-,31-,33?,34?/m0/s1
InChIKeyYSBDTZCKUIVBTR-OTWNDDHVSA-N
MW743.93 g/mol
LogP6.35
Rot. Bonds11
About Methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158830694) has the molecular formula C39H49N7O6S and a molecular weight of 743.93 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
Molecular Properties
| Compound Name | Methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate |
|---|---|
| PubChem CID | 158830694 |
| Molecular Formula | C39H49N7O6S |
| Molecular Weight | 743.93 g/mol |
| Exact Mass | 743.35 |
| IUPAC Name | methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate |
| SMILES | COC(=O)NC(C(=O)N1CCC[C@H]1C1=Nc2ccc(/C=C/c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)s3)cc2C1)C(C)C |
| InChI | InChI=1S/C39H49N7O6S/c1-22(2)33(43-38(49)51-5)36(47)45-17-7-9-30(45)28-20-25-19-24(12-15-27(25)41-28)11-13-26-14-16-32(53-26)29-21-40-35(42-29)31-10-8-18-46(31)37(48)34(23(3)4)44-39(50)52-6/h11-16,19,21-23,30-31,33-34H,7-10,17-18,20H2,1-6H3,(H,40,42)(H,43,49)(H,44,50)/b13-11+/t30-,31-,33?,34?/m0/s1 |
| InChIKey | YSBDTZCKUIVBTR-OTWNDDHVSA-N |
| XLogP | 6.35 |
| TPSA | 158.32 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 53 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 743.93 |
| LogP ≤ 5 | 6.35 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of Methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of Methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158830694) is methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for Methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for Methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1C1=Nc2ccc(/C=C/c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)s3)cc2C1)C(C)C.
What is the InChIKey of Methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YSBDTZCKUIVBTR-OTWNDDHVSA-N. The full InChI is InChI=1S/C39H49N7O6S/c1-22(2)33(43-38(49)51-5)36(47)45-17-7-9-30(45)28-20-25-19-24(12-15-27(25)41-28)11-13-26-14-16-32(53-26)29-21-40-35(42-29)31-10-8-18-46(31)37(48)34(23(3)4)44-39(50)52-6/h11-16,19,21-23,30-31,33-34H,7-10,17-18,20H2,1-6H3,(H,40,42)(H,43,49)(H,44,50)/b13-11+/t30-,31-,33?,34?/m0/s1.
What are the key properties of Methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
Methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 743.93 g/mol, XLogP of 6.35, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158830694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158830694 — identifiers, structure, computed properties (public domain)
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