2-[2-[[4-[3-[1-amino-2-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylethyl]phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
C49H45N5O10S2 — CID 139575961
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[2-[[4-[3-[1-amino-2-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylethyl]phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCS(=O)(=O)n1ccc2c(-c3cccc(C(N)CS(=O)(=O)n4ccc5c(-c6ccnc(CN)c6)cc(COc6ccccc6CC(=O)O)cc54)c3)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C49H45N5O10S2/c1-65(59,60)53-17-14-39-41(19-31(21-44(39)53)28-63-46-11-4-2-7-36(46)25-48(55)56)33-9-6-10-35(23-33)43(51)30-66(61,62)54-18-15-40-42(34-13-16-52-38(24-34)27-50)20-32(22-45(40)54)29-64-47-12-5-3-8-37(47)26-49(57)58/h2-24,43H,25-30,50-51H2,1H3,(H,55,56)(H,57,58)
InChIKeyBQZSGOMPWBSCKI-UHFFFAOYSA-N
MW928.06 g/mol
LogP6.88
Rot. Bonds18
About 2-[2-[[4-[3-[1-amino-2-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylethyl]phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
2-[2-[[4-[3-[1-amino-2-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylethyl]phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139575961) has the molecular formula C49H45N5O10S2 and a molecular weight of 928.06 g/mol. Its IUPAC name is 2-[2-[[4-[3-[1-amino-2-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylethyl]phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid.
Molecular Properties
| Compound Name | 2-[2-[[4-[3-[1-amino-2-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylethyl]phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid |
|---|---|
| PubChem CID | 139575961 |
| Molecular Formula | C49H45N5O10S2 |
| Molecular Weight | 928.06 g/mol |
| Exact Mass | 927.26 |
| IUPAC Name | 2-[2-[[4-[3-[1-amino-2-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylethyl]phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid |
| SMILES | CS(=O)(=O)n1ccc2c(-c3cccc(C(N)CS(=O)(=O)n4ccc5c(-c6ccnc(CN)c6)cc(COc6ccccc6CC(=O)O)cc54)c3)cc(COc3ccccc3CC(=O)O)cc21 |
| InChI | InChI=1S/C49H45N5O10S2/c1-65(59,60)53-17-14-39-41(19-31(21-44(39)53)28-63-46-11-4-2-7-36(46)25-48(55)56)33-9-6-10-35(23-33)43(51)30-66(61,62)54-18-15-40-42(34-13-16-52-38(24-34)27-50)20-32(22-45(40)54)29-64-47-12-5-3-8-37(47)26-49(57)58/h2-24,43H,25-30,50-51H2,1H3,(H,55,56)(H,57,58) |
| InChIKey | BQZSGOMPWBSCKI-UHFFFAOYSA-N |
| XLogP | 6.88 |
| TPSA | 236.13 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 66 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 928.06 |
| LogP ≤ 5 | 6.88 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of 2-[2-[[4-[3-[1-amino-2-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylethyl]phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-[1-amino-2-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylethyl]phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid (CID 139575961) is 2-[2-[[4-[3-[1-amino-2-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylethyl]phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-[1-amino-2-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylethyl]phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-[1-amino-2-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylethyl]phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid is CS(=O)(=O)n1ccc2c(-c3cccc(C(N)CS(=O)(=O)n4ccc5c(-c6ccnc(CN)c6)cc(COc6ccccc6CC(=O)O)cc54)c3)cc(COc3ccccc3CC(=O)O)cc21.
What is the InChIKey of 2-[2-[[4-[3-[1-amino-2-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylethyl]phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is BQZSGOMPWBSCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45N5O10S2/c1-65(59,60)53-17-14-39-41(19-31(21-44(39)53)28-63-46-11-4-2-7-36(46)25-48(55)56)33-9-6-10-35(23-33)43(51)30-66(61,62)54-18-15-40-42(34-13-16-52-38(24-34)27-50)20-32(22-45(40)54)29-64-47-12-5-3-8-37(47)26-49(57)58/h2-24,43H,25-30,50-51H2,1H3,(H,55,56)(H,57,58).
What are the key properties of 2-[2-[[4-[3-[1-amino-2-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylethyl]phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[3-[1-amino-2-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylethyl]phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 928.06 g/mol, XLogP of 6.88, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-[1-amino-2-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylethyl]phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139575961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 139575961 — identifiers, structure, computed properties (public domain)
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