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

C38H51N5O8S — CID 141439360

IUPAC2-[[1-carboxy-2-[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]methyl]hexanoic acid
SMILESCCCCC(Cc1c[nH]c2ccc(OCC3CCNCC3)cc12)(NS(=O)(=O)C(Cc1c[nH]c2ccc(OCC3CCNCC3)cc12)C(=O)O)C(=O)O
InChIInChI=1S/C38H51N5O8S/c1-2-3-12-38(37(46)47,20-28-22-42-34-7-5-30(19-32(28)34)51-24-26-10-15-40-16-11-26)43-52(48,49)35(36(44)45)17-27-21-41-33-6-4-29(18-31(27)33)50-23-25-8-13-39-14-9-25/h4-7,18-19,21-22,25-26,35,39-43H,2-3,8-17,20,23-24H2,1H3,(H,44,45)(H,46,47)
InChIKeyTWSWFDRKOQSXAS-UHFFFAOYSA-N
MW737.92 g/mol
LogP4.58
Rot. Bonds18

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

2-[[1-carboxy-2-[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]methyl]hexanoic acid (PubChem CID 141439360) has the molecular formula C38H51N5O8S and a molecular weight of 737.92 g/mol. Its IUPAC name is 2-[[1-carboxy-2-[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]methyl]hexanoic acid.

Molecular Properties

Compound Name2-[[1-carboxy-2-[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]methyl]hexanoic acid
PubChem CID141439360
Molecular FormulaC38H51N5O8S
Molecular Weight737.92 g/mol
Exact Mass737.35
IUPAC Name2-[[1-carboxy-2-[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]methyl]hexanoic acid
SMILESCCCCC(Cc1c[nH]c2ccc(OCC3CCNCC3)cc12)(NS(=O)(=O)C(Cc1c[nH]c2ccc(OCC3CCNCC3)cc12)C(=O)O)C(=O)O
InChIInChI=1S/C38H51N5O8S/c1-2-3-12-38(37(46)47,20-28-22-42-34-7-5-30(19-32(28)34)51-24-26-10-15-40-16-11-26)43-52(48,49)35(36(44)45)17-27-21-41-33-6-4-29(18-31(27)33)50-23-25-8-13-39-14-9-25/h4-7,18-19,21-22,25-26,35,39-43H,2-3,8-17,20,23-24H2,1H3,(H,44,45)(H,46,47)
InChIKeyTWSWFDRKOQSXAS-UHFFFAOYSA-N
XLogP4.58
TPSA194.87 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.92
LogP ≤ 54.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]hexyl]-4-[4-[6-[[3-(2-aminoethyl)-1H-indol-5-yl]oxy]hexylsulfamoyl]phenyl]benzenesulfonamide
CID 9897637
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
CID 10599048
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
(2R)-3-(1H-indol-3-yl)-2-[[4-(4-methoxyphenoxy)phenyl]sulfonylamino]propanoic acid
CID 71734198
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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]methyl]hexanoic acid?
The IUPAC name of 2-[[1-carboxy-2-[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]methyl]hexanoic acid (CID 141439360) is 2-[[1-carboxy-2-[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]methyl]hexanoic acid.
What is the SMILES notation for 2-[[1-carboxy-2-[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]methyl]hexanoic acid?
The canonical SMILES for 2-[[1-carboxy-2-[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]methyl]hexanoic acid is CCCCC(Cc1c[nH]c2ccc(OCC3CCNCC3)cc12)(NS(=O)(=O)C(Cc1c[nH]c2ccc(OCC3CCNCC3)cc12)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-2-[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]methyl]hexanoic acid?
The InChIKey is TWSWFDRKOQSXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N5O8S/c1-2-3-12-38(37(46)47,20-28-22-42-34-7-5-30(19-32(28)34)51-24-26-10-15-40-16-11-26)43-52(48,49)35(36(44)45)17-27-21-41-33-6-4-29(18-31(27)33)50-23-25-8-13-39-14-9-25/h4-7,18-19,21-22,25-26,35,39-43H,2-3,8-17,20,23-24H2,1H3,(H,44,45)(H,46,47).
What are the key properties of 2-[[1-carboxy-2-[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]methyl]hexanoic acid?
2-[[1-carboxy-2-[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]methyl]hexanoic acid has a molecular weight of 737.92 g/mol, XLogP of 4.58, 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-(piperidin-4-ylmethoxy)-1H-indol-3-yl]ethyl]sulfonylamino]-2-[[5-(piperidin-4-ylmethoxy)-1H-indol-3-yl]methyl]hexanoic acid is sourced from PubChem (CID 141439360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).