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

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 Name2-[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 CID139575961
Molecular FormulaC49H45N5O10S2
Molecular Weight928.06 g/mol
Exact Mass927.26
IUPAC Name2-[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
XLogP6.88
TPSA236.13 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500928.06
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).