2-[[1-carboxy-2-[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]methyl]hexanoic acid

C40H55N5O8S — CID 141439361

IUPAC2-[[1-carboxy-2-[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]methyl]hexanoic acid
SMILESCCCCC(Cc1c[nH]c2ccc(OC(C)C3CCNCC3)cc12)(NS(=O)(=O)C(Cc1c[nH]c2ccc(OC(C)C3CCNCC3)cc12)C(=O)O)C(=O)O
InChIInChI=1S/C40H55N5O8S/c1-4-5-14-40(39(48)49,22-30-24-44-36-9-7-32(21-34(30)36)53-26(3)28-12-17-42-18-13-28)45-54(50,51)37(38(46)47)19-29-23-43-35-8-6-31(20-33(29)35)52-25(2)27-10-15-41-16-11-27/h6-9,20-21,23-28,37,41-45H,4-5,10-19,22H2,1-3H3,(H,46,47)(H,48,49)
InChIKeyFVJNNVMNZDIXIG-UHFFFAOYSA-N
MW765.97 g/mol
LogP5.35
Rot. Bonds18

About 2-[[1-carboxy-2-[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]methyl]hexanoic acid

2-[[1-carboxy-2-[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]methyl]hexanoic acid (PubChem CID 141439361) has the molecular formula C40H55N5O8S and a molecular weight of 765.97 g/mol. Its IUPAC name is 2-[[1-carboxy-2-[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]methyl]hexanoic acid.

Molecular Properties

Compound Name2-[[1-carboxy-2-[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]methyl]hexanoic acid
PubChem CID141439361
Molecular FormulaC40H55N5O8S
Molecular Weight765.97 g/mol
Exact Mass765.38
IUPAC Name2-[[1-carboxy-2-[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]methyl]hexanoic acid
SMILESCCCCC(Cc1c[nH]c2ccc(OC(C)C3CCNCC3)cc12)(NS(=O)(=O)C(Cc1c[nH]c2ccc(OC(C)C3CCNCC3)cc12)C(=O)O)C(=O)O
InChIInChI=1S/C40H55N5O8S/c1-4-5-14-40(39(48)49,22-30-24-44-36-9-7-32(21-34(30)36)53-26(3)28-12-17-42-18-13-28)45-54(50,51)37(38(46)47)19-29-23-43-35-8-6-31(20-33(29)35)52-25(2)27-10-15-41-16-11-27/h6-9,20-21,23-28,37,41-45H,4-5,10-19,22H2,1-3H3,(H,46,47)(H,48,49)
InChIKeyFVJNNVMNZDIXIG-UHFFFAOYSA-N
XLogP5.35
TPSA194.87 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.97
LogP ≤ 55.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[[1-carboxy-2-[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]methyl]hexanoic acid with MolForge

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Related Compounds

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2-(4-But-2-ynyloxy-benzenesulfonylamino)-3-(5-methoxy-1H-indol-3-YL)-propionic acid
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CID 97908
(2R)-3-(1H-indol-3-yl)-2-[[4-(3-methoxyphenyl)phenyl]sulfonylamino]propanoic acid
CID 10837261
rac-2-(4-(but-2-ynyloxy)phenylsulfonamido)-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
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rac-2-(4-(but-2-ynyloxy)phenylsulfonamido)-3-(1-isobutyl-5-methoxy-1H-indol-3-yl)propanoic acid
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rac-2-(4-(but-2-ynyloxy)phenylsulfonamido)-3-(5-methoxy-1-(3-methoxybenzyl)-1H-indol-3-yl)propanoic acid
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D-2-(4-(but-2-ynyloxy)phenylsulfonamido)-3-(1H-indol-3-yl)propanoic acid
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L-2-(4-(but-2-ynyloxy)phenylsulfonamido)-3-(1H-indol-3-yl)propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]methyl]hexanoic acid?
The IUPAC name of 2-[[1-carboxy-2-[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]methyl]hexanoic acid (CID 141439361) is 2-[[1-carboxy-2-[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]methyl]hexanoic acid.
What is the SMILES notation for 2-[[1-carboxy-2-[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]methyl]hexanoic acid?
The canonical SMILES for 2-[[1-carboxy-2-[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]methyl]hexanoic acid is CCCCC(Cc1c[nH]c2ccc(OC(C)C3CCNCC3)cc12)(NS(=O)(=O)C(Cc1c[nH]c2ccc(OC(C)C3CCNCC3)cc12)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-2-[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]methyl]hexanoic acid?
The InChIKey is FVJNNVMNZDIXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55N5O8S/c1-4-5-14-40(39(48)49,22-30-24-44-36-9-7-32(21-34(30)36)53-26(3)28-12-17-42-18-13-28)45-54(50,51)37(38(46)47)19-29-23-43-35-8-6-31(20-33(29)35)52-25(2)27-10-15-41-16-11-27/h6-9,20-21,23-28,37,41-45H,4-5,10-19,22H2,1-3H3,(H,46,47)(H,48,49).
What are the key properties of 2-[[1-carboxy-2-[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]methyl]hexanoic acid?
2-[[1-carboxy-2-[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]methyl]hexanoic acid has a molecular weight of 765.97 g/mol, XLogP of 5.35, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-2-[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(1-piperidin-4-ylethoxy)-1H-indol-3-yl]methyl]hexanoic acid is sourced from PubChem (CID 141439361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).