5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
C67H57N7O23 — CID 155521753
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(CCC(CCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)(CCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)[N+](=O)[O-])NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C67H57N7O23/c75-52(68-49(64(90)91)28-43-40-7-1-4-10-46(40)71-55(43)31-19-34(58(78)79)25-35(20-31)59(80)81)13-16-67(74(96)97,17-14-53(76)69-50(65(92)93)29-44-41-8-2-5-11-47(41)72-56(44)32-21-36(60(82)83)26-37(22-32)61(84)85)18-15-54(77)70-51(66(94)95)30-45-42-9-3-6-12-48(42)73-57(45)33-23-38(62(86)87)27-39(24-33)63(88)89/h1-12,19-27,49-51,71-73H,13-18,28-30H2,(H,68,75)(H,69,76)(H,70,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95)
InChIKeyCERDSZSMSVOXDO-UHFFFAOYSA-N
MW1328.22 g/mol
LogP7.41
Rot. Bonds31
About 5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid
5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 155521753) has the molecular formula C67H57N7O23 and a molecular weight of 1328.22 g/mol. Its IUPAC name is 5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid.
Molecular Properties
| Compound Name | 5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid |
|---|---|
| PubChem CID | 155521753 |
| Molecular Formula | C67H57N7O23 |
| Molecular Weight | 1328.22 g/mol |
| Exact Mass | 1327.35 |
| IUPAC Name | 5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid |
| SMILES | O=C(CCC(CCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)(CCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)[N+](=O)[O-])NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O |
| InChI | InChI=1S/C67H57N7O23/c75-52(68-49(64(90)91)28-43-40-7-1-4-10-46(40)71-55(43)31-19-34(58(78)79)25-35(20-31)59(80)81)13-16-67(74(96)97,17-14-53(76)69-50(65(92)93)29-44-41-8-2-5-11-47(41)72-56(44)32-21-36(60(82)83)26-37(22-32)61(84)85)18-15-54(77)70-51(66(94)95)30-45-42-9-3-6-12-48(42)73-57(45)33-23-38(62(86)87)27-39(24-33)63(88)89/h1-12,19-27,49-51,71-73H,13-18,28-30H2,(H,68,75)(H,69,76)(H,70,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95) |
| InChIKey | CERDSZSMSVOXDO-UHFFFAOYSA-N |
| XLogP | 7.41 |
| TPSA | 513.51 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 31 |
| Heavy Atoms | 97 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1328.22 |
| LogP ≤ 5 | 7.41 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid (CID 155521753) is 5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid is O=C(CCC(CCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)(CCC(=O)NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O)[N+](=O)[O-])NC(Cc1c(-c2cc(C(=O)O)cc(C(=O)O)c2)[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is CERDSZSMSVOXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H57N7O23/c75-52(68-49(64(90)91)28-43-40-7-1-4-10-46(40)71-55(43)31-19-34(58(78)79)25-35(20-31)59(80)81)13-16-67(74(96)97,17-14-53(76)69-50(65(92)93)29-44-41-8-2-5-11-47(41)72-56(44)32-21-36(60(82)83)26-37(22-32)61(84)85)18-15-54(77)70-51(66(94)95)30-45-42-9-3-6-12-48(42)73-57(45)33-23-38(62(86)87)27-39(24-33)63(88)89/h1-12,19-27,49-51,71-73H,13-18,28-30H2,(H,68,75)(H,69,76)(H,70,77)(H,78,79)(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,92,93)(H,94,95).
What are the key properties of 5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid?
5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 1328.22 g/mol, XLogP of 7.41, 31 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-carboxy-2-[[7-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-4-[3-[[1-carboxy-2-[2-(3,5-dicarboxyphenyl)-1H-indol-3-yl]ethyl]amino]-3-oxopropyl]-4-nitro-7-oxoheptanoyl]amino]ethyl]-1H-indol-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 155521753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155521753 — identifiers, structure, computed properties (public domain)
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