2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)phenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]phenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid

C54H52N4O10S2 — CID 139575960

IUPAC2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)phenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]phenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCC(CC(N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3S(=O)(=O)C2CC2)c1)S(=O)(=O)n1ccc2c(-c3cccc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C54H52N4O10S2/c1-34(69(63,64)57-20-18-44-46(38-11-6-8-35(23-38)31-55)24-36(26-49(44)57)32-67-51-14-4-2-9-41(51)29-53(59)60)22-48(56)40-13-7-12-39(28-40)47-25-37(33-68-52-15-5-3-10-42(52)30-54(61)62)27-50-45(47)19-21-58(50)70(65,66)43-16-17-43/h2-15,18-21,23-28,34,43,48H,16-17,22,29-33,55-56H2,1H3,(H,59,60)(H,61,62)
InChIKeyJQFPZYDPQFXHDX-UHFFFAOYSA-N
MW981.16 g/mol
LogP8.80
Rot. Bonds20

About 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)phenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]phenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid

2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)phenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]phenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139575960) has the molecular formula C54H52N4O10S2 and a molecular weight of 981.16 g/mol. Its IUPAC name is 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)phenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]phenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)phenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]phenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139575960
Molecular FormulaC54H52N4O10S2
Molecular Weight981.16 g/mol
Exact Mass980.31
IUPAC Name2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)phenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]phenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCC(CC(N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3S(=O)(=O)C2CC2)c1)S(=O)(=O)n1ccc2c(-c3cccc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C54H52N4O10S2/c1-34(69(63,64)57-20-18-44-46(38-11-6-8-35(23-38)31-55)24-36(26-49(44)57)32-67-51-14-4-2-9-41(51)29-53(59)60)22-48(56)40-13-7-12-39(28-40)47-25-37(33-68-52-15-5-3-10-42(52)30-54(61)62)27-50-45(47)19-21-58(50)70(65,66)43-16-17-43/h2-15,18-21,23-28,34,43,48H,16-17,22,29-33,55-56H2,1H3,(H,59,60)(H,61,62)
InChIKeyJQFPZYDPQFXHDX-UHFFFAOYSA-N
XLogP8.80
TPSA223.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.16
LogP ≤ 58.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)phenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]phenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)phenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]phenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)phenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]phenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid (CID 139575960) is 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)phenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]phenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)phenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]phenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)phenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]phenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid is CC(CC(N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3S(=O)(=O)C2CC2)c1)S(=O)(=O)n1ccc2c(-c3cccc(CN)c3)cc(COc3ccccc3CC(=O)O)cc21.
What is the InChIKey of 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)phenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]phenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is JQFPZYDPQFXHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52N4O10S2/c1-34(69(63,64)57-20-18-44-46(38-11-6-8-35(23-38)31-55)24-36(26-49(44)57)32-67-51-14-4-2-9-41(51)29-53(59)60)22-48(56)40-13-7-12-39(28-40)47-25-37(33-68-52-15-5-3-10-42(52)30-54(61)62)27-50-45(47)19-21-58(50)70(65,66)43-16-17-43/h2-15,18-21,23-28,34,43,48H,16-17,22,29-33,55-56H2,1H3,(H,59,60)(H,61,62).
What are the key properties of 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)phenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]phenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)phenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]phenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 981.16 g/mol, XLogP of 8.80, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)phenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]phenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139575960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).