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

C36H47N5O8S — CID 141439366

IUPAC2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-[(5-piperidin-4-yloxy-1H-indol-3-yl)methyl]hexanoic acid
SMILESCCCCC(Cc1c[nH]c2ccc(OC3CCNCC3)cc12)(NS(=O)(=O)C(Cc1c[nH]c2ccc(OC3CCNCC3)cc12)C(=O)O)C(=O)O
InChIInChI=1S/C36H47N5O8S/c1-2-3-12-36(35(44)45,20-24-22-40-32-7-5-28(19-30(24)32)49-26-10-15-38-16-11-26)41-50(46,47)33(34(42)43)17-23-21-39-31-6-4-27(18-29(23)31)48-25-8-13-37-14-9-25/h4-7,18-19,21-22,25-26,33,37-41H,2-3,8-17,20H2,1H3,(H,42,43)(H,44,45)
InChIKeyDGMSEVXARZTYEZ-UHFFFAOYSA-N
MW709.87 g/mol
LogP4.08
Rot. Bonds16

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

2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-[(5-piperidin-4-yloxy-1H-indol-3-yl)methyl]hexanoic acid (PubChem CID 141439366) has the molecular formula C36H47N5O8S and a molecular weight of 709.87 g/mol. Its IUPAC name is 2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-[(5-piperidin-4-yloxy-1H-indol-3-yl)methyl]hexanoic acid.

Molecular Properties

Compound Name2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-[(5-piperidin-4-yloxy-1H-indol-3-yl)methyl]hexanoic acid
PubChem CID141439366
Molecular FormulaC36H47N5O8S
Molecular Weight709.87 g/mol
Exact Mass709.31
IUPAC Name2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-[(5-piperidin-4-yloxy-1H-indol-3-yl)methyl]hexanoic acid
SMILESCCCCC(Cc1c[nH]c2ccc(OC3CCNCC3)cc12)(NS(=O)(=O)C(Cc1c[nH]c2ccc(OC3CCNCC3)cc12)C(=O)O)C(=O)O
InChIInChI=1S/C36H47N5O8S/c1-2-3-12-36(35(44)45,20-24-22-40-32-7-5-28(19-30(24)32)49-26-10-15-38-16-11-26)41-50(46,47)33(34(42)43)17-23-21-39-31-6-4-27(18-29(23)31)48-25-8-13-37-14-9-25/h4-7,18-19,21-22,25-26,33,37-41H,2-3,8-17,20H2,1H3,(H,42,43)(H,44,45)
InChIKeyDGMSEVXARZTYEZ-UHFFFAOYSA-N
XLogP4.08
TPSA194.87 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.87
LogP ≤ 54.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

N-[4-(4-{6-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-hexanoyl}-piperazin-1-yl)-phenyl]-methanesulfonamide
CID 10324625
(R)-3-(1H-Indol-3-yl)-2-(4-phenoxy-benzenesulfonylamino)-propionic acid
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2-(4-But-2-ynyloxy-benzenesulfonylamino)-3-(5-methoxy-1H-indol-3-YL)-propionic acid
CID 11510523
2-(4-But-2-ynyloxy-benzenesulfonylamino)-3-(5-benzyloxy-1H-indol-3-YL)-propionic acid
CID 11533683
5-Benzyloxytryptophan
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
CID 11560983
rac-2-(4-(but-2-ynyloxy)phenylsulfonamido)-3-(1-isobutyl-5-methoxy-1H-indol-3-yl)propanoic acid
CID 11627426
rac-2-(4-(but-2-ynyloxy)phenylsulfonamido)-3-(5-methoxy-1-(3-methoxybenzyl)-1H-indol-3-yl)propanoic acid
CID 11671315
D-2-(4-(but-2-ynyloxy)phenylsulfonamido)-3-(1H-indol-3-yl)propanoic acid
CID 11704287
L-2-(4-(but-2-ynyloxy)phenylsulfonamido)-3-(1H-indol-3-yl)propanoic acid
CID 11711300
2-(4-ethoxybenzenesulfonamido)-3-(1H-indol-3-yl)propanoic acid
CID 3508902

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-[(5-piperidin-4-yloxy-1H-indol-3-yl)methyl]hexanoic acid?
The IUPAC name of 2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-[(5-piperidin-4-yloxy-1H-indol-3-yl)methyl]hexanoic acid (CID 141439366) is 2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-[(5-piperidin-4-yloxy-1H-indol-3-yl)methyl]hexanoic acid.
What is the SMILES notation for 2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-[(5-piperidin-4-yloxy-1H-indol-3-yl)methyl]hexanoic acid?
The canonical SMILES for 2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-[(5-piperidin-4-yloxy-1H-indol-3-yl)methyl]hexanoic acid is CCCCC(Cc1c[nH]c2ccc(OC3CCNCC3)cc12)(NS(=O)(=O)C(Cc1c[nH]c2ccc(OC3CCNCC3)cc12)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-[(5-piperidin-4-yloxy-1H-indol-3-yl)methyl]hexanoic acid?
The InChIKey is DGMSEVXARZTYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O8S/c1-2-3-12-36(35(44)45,20-24-22-40-32-7-5-28(19-30(24)32)49-26-10-15-38-16-11-26)41-50(46,47)33(34(42)43)17-23-21-39-31-6-4-27(18-29(23)31)48-25-8-13-37-14-9-25/h4-7,18-19,21-22,25-26,33,37-41H,2-3,8-17,20H2,1H3,(H,42,43)(H,44,45).
What are the key properties of 2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-[(5-piperidin-4-yloxy-1H-indol-3-yl)methyl]hexanoic acid?
2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-[(5-piperidin-4-yloxy-1H-indol-3-yl)methyl]hexanoic acid has a molecular weight of 709.87 g/mol, XLogP of 4.08, 16 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-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-[(5-piperidin-4-yloxy-1H-indol-3-yl)methyl]hexanoic acid is sourced from PubChem (CID 141439366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).