2-[2-[[4-[3-[1-amino-3-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]phenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid

C53H53N5O6 — CID 139576418

IUPAC2-[2-[[4-[3-[1-amino-3-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]phenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCC(C)n1ccc2c(-c3cccc(C(N)CC(C)n4ccc5c(-c6ccnc(CN)c6)cc(COc6ccccc6CC(=O)O)cc54)c3)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C53H53N5O6/c1-33(2)57-19-16-43-45(22-35(24-48(43)57)31-63-50-13-6-4-9-40(50)28-52(59)60)37-11-8-12-39(26-37)47(55)21-34(3)58-20-17-44-46(38-15-18-56-42(27-38)30-54)23-36(25-49(44)58)32-64-51-14-7-5-10-41(51)29-53(61)62/h4-20,22-27,33-34,47H,21,28-32,54-55H2,1-3H3,(H,59,60)(H,61,62)
InChIKeyZLARMOQYLAEYKX-UHFFFAOYSA-N
MW856.04 g/mol
LogP10.43
Rot. Bonds18

About 2-[2-[[4-[3-[1-amino-3-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]phenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid

2-[2-[[4-[3-[1-amino-3-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]phenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139576418) has the molecular formula C53H53N5O6 and a molecular weight of 856.04 g/mol. Its IUPAC name is 2-[2-[[4-[3-[1-amino-3-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]phenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-[1-amino-3-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]phenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139576418
Molecular FormulaC53H53N5O6
Molecular Weight856.04 g/mol
Exact Mass855.40
IUPAC Name2-[2-[[4-[3-[1-amino-3-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]phenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid
SMILESCC(C)n1ccc2c(-c3cccc(C(N)CC(C)n4ccc5c(-c6ccnc(CN)c6)cc(COc6ccccc6CC(=O)O)cc54)c3)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C53H53N5O6/c1-33(2)57-19-16-43-45(22-35(24-48(43)57)31-63-50-13-6-4-9-40(50)28-52(59)60)37-11-8-12-39(26-37)47(55)21-34(3)58-20-17-44-46(38-15-18-56-42(27-38)30-54)23-36(25-49(44)58)32-64-51-14-7-5-10-41(51)29-53(61)62/h4-20,22-27,33-34,47H,21,28-32,54-55H2,1-3H3,(H,59,60)(H,61,62)
InChIKeyZLARMOQYLAEYKX-UHFFFAOYSA-N
XLogP10.43
TPSA167.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.04
LogP ≤ 510.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[2-[[4-[3-[1-amino-3-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]phenyl]-1-propan-2-ylindol-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-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]phenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-[1-amino-3-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]phenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid (CID 139576418) is 2-[2-[[4-[3-[1-amino-3-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]phenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-[1-amino-3-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]phenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-[1-amino-3-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]phenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid is CC(C)n1ccc2c(-c3cccc(C(N)CC(C)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-3-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]phenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is ZLARMOQYLAEYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H53N5O6/c1-33(2)57-19-16-43-45(22-35(24-48(43)57)31-63-50-13-6-4-9-40(50)28-52(59)60)37-11-8-12-39(26-37)47(55)21-34(3)58-20-17-44-46(38-15-18-56-42(27-38)30-54)23-36(25-49(44)58)32-64-51-14-7-5-10-41(51)29-53(61)62/h4-20,22-27,33-34,47H,21,28-32,54-55H2,1-3H3,(H,59,60)(H,61,62).
What are the key properties of 2-[2-[[4-[3-[1-amino-3-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]phenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[3-[1-amino-3-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]phenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 856.04 g/mol, XLogP of 10.43, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-[1-amino-3-[4-[2-(aminomethyl)-4-pyridinyl]-6-[[2-(carboxymethyl)phenoxy]methyl]indol-1-yl]butyl]phenyl]-1-propan-2-ylindol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139576418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).