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

C54H50F2N4O10S2 — CID 139575958

IUPAC2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCC(CC(N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3S(=O)(=O)C2CC2)c1F)S(=O)(=O)n1ccc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C54H50F2N4O10S2/c1-32(71(65,66)59-20-18-39-44(41-11-6-10-37(29-57)53(41)55)23-33(25-47(39)59)30-69-49-14-4-2-8-35(49)27-51(61)62)22-46(58)43-13-7-12-42(54(43)56)45-24-34(31-70-50-15-5-3-9-36(50)28-52(63)64)26-48-40(45)19-21-60(48)72(67,68)38-16-17-38/h2-15,18-21,23-26,32,38,46H,16-17,22,27-31,57-58H2,1H3,(H,61,62)(H,63,64)
InChIKeyYUKZGKOQTZITMJ-UHFFFAOYSA-N
MW1017.14 g/mol
LogP9.08
Rot. Bonds20

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

2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139575958) has the molecular formula C54H50F2N4O10S2 and a molecular weight of 1017.14 g/mol. Its IUPAC name is 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139575958
Molecular FormulaC54H50F2N4O10S2
Molecular Weight1017.14 g/mol
Exact Mass1016.29
IUPAC Name2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCC(CC(N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3S(=O)(=O)C2CC2)c1F)S(=O)(=O)n1ccc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C54H50F2N4O10S2/c1-32(71(65,66)59-20-18-39-44(41-11-6-10-37(29-57)53(41)55)23-33(25-47(39)59)30-69-49-14-4-2-8-35(49)27-51(61)62)22-46(58)43-13-7-12-42(54(43)56)45-24-34(31-70-50-15-5-3-9-36(50)28-52(63)64)26-48-40(45)19-21-60(48)72(67,68)38-16-17-38/h2-15,18-21,23-26,32,38,46H,16-17,22,27-31,57-58H2,1H3,(H,61,62)(H,63,64)
InChIKeyYUKZGKOQTZITMJ-UHFFFAOYSA-N
XLogP9.08
TPSA223.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.14
LogP ≤ 59.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]-2-fluorophenyl]-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)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid (CID 139575958) is 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid is CC(CC(N)c1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3c2ccn3S(=O)(=O)C2CC2)c1F)S(=O)(=O)n1ccc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21.
What is the InChIKey of 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is YUKZGKOQTZITMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H50F2N4O10S2/c1-32(71(65,66)59-20-18-39-44(41-11-6-10-37(29-57)53(41)55)23-33(25-47(39)59)30-69-49-14-4-2-8-35(49)27-51(61)62)22-46(58)43-13-7-12-42(54(43)56)45-24-34(31-70-50-15-5-3-9-36(50)28-52(63)64)26-48-40(45)19-21-60(48)72(67,68)38-16-17-38/h2-15,18-21,23-26,32,38,46H,16-17,22,27-31,57-58H2,1H3,(H,61,62)(H,63,64).
What are the key properties of 2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[3-[1-amino-3-[4-[3-(aminomethyl)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 1017.14 g/mol, XLogP of 9.08, 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)-2-fluorophenyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]sulfonylbutyl]-2-fluorophenyl]-1-cyclopropylsulfonylindol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139575958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).