3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid
C44H56F2N6O9S — CID 145101123
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid
SMILESCC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCC(NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C44H56F2N6O9S/c1-44(2,3)42(36-24-31(33-25-32(45)10-11-34(33)46)27-50(36)26-30-8-5-4-6-9-30)52(18-7-16-47)41(57)29-62-28-35(43(58)59)49-38(54)15-20-60-22-23-61-21-17-48-37(53)14-19-51-39(55)12-13-40(51)56/h4-6,8-13,24-25,27,35,42H,7,14-23,26,28-29,47H2,1-3H3,(H,48,53)(H,49,54)(H,58,59)
InChIKeyZTYRQZVLZDMQRW-UHFFFAOYSA-N
MW883.03 g/mol
LogP3.90
Rot. Bonds26
About 3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid
3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid (PubChem CID 145101123) has the molecular formula C44H56F2N6O9S and a molecular weight of 883.03 g/mol. Its IUPAC name is 3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid.
Molecular Properties
| Compound Name | 3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid |
|---|---|
| PubChem CID | 145101123 |
| Molecular Formula | C44H56F2N6O9S |
| Molecular Weight | 883.03 g/mol |
| Exact Mass | 882.38 |
| IUPAC Name | 3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid |
| SMILES | CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCC(NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)O |
| InChI | InChI=1S/C44H56F2N6O9S/c1-44(2,3)42(36-24-31(33-25-32(45)10-11-34(33)46)27-50(36)26-30-8-5-4-6-9-30)52(18-7-16-47)41(57)29-62-28-35(43(58)59)49-38(54)15-20-60-22-23-61-21-17-48-37(53)14-19-51-39(55)12-13-40(51)56/h4-6,8-13,24-25,27,35,42H,7,14-23,26,28-29,47H2,1-3H3,(H,48,53)(H,49,54)(H,58,59) |
| InChIKey | ZTYRQZVLZDMQRW-UHFFFAOYSA-N |
| XLogP | 3.90 |
| TPSA | 202.60 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 62 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 883.03 |
| LogP ≤ 5 | 3.90 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid?
The IUPAC name of 3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid (CID 145101123) is 3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid.
What is the SMILES notation for 3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid?
The canonical SMILES for 3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid is CC(C)(C)C(c1cc(-c2cc(F)ccc2F)cn1Cc1ccccc1)N(CCCN)C(=O)CSCC(NC(=O)CCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid?
The InChIKey is ZTYRQZVLZDMQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56F2N6O9S/c1-44(2,3)42(36-24-31(33-25-32(45)10-11-34(33)46)27-50(36)26-30-8-5-4-6-9-30)52(18-7-16-47)41(57)29-62-28-35(43(58)59)49-38(54)15-20-60-22-23-61-21-17-48-37(53)14-19-51-39(55)12-13-40(51)56/h4-6,8-13,24-25,27,35,42H,7,14-23,26,28-29,47H2,1-3H3,(H,48,53)(H,49,54)(H,58,59).
What are the key properties of 3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid?
3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid has a molecular weight of 883.03 g/mol, XLogP of 3.90, 26 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)pyrrol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanyl-2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]propanoic acid is sourced from PubChem (CID 145101123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 145101123 — identifiers, structure, computed properties (public domain)
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