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

C33H41N5O8S — CID 141439364

IUPAC2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-methyl-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid
SMILESCC(Cc1c[nH]c2ccc(OC3CCNCC3)cc12)(NS(=O)(=O)C(Cc1c[nH]c2ccc(OC3CCNCC3)cc12)C(=O)O)C(=O)O
InChIInChI=1S/C33H41N5O8S/c1-33(32(41)42,17-21-19-37-29-5-3-25(16-27(21)29)46-23-8-12-35-13-9-23)38-47(43,44)30(31(39)40)14-20-18-36-28-4-2-24(15-26(20)28)45-22-6-10-34-11-7-22/h2-5,15-16,18-19,22-23,30,34-38H,6-14,17H2,1H3,(H,39,40)(H,41,42)
InChIKeySMYOBEAFCHMYAV-UHFFFAOYSA-N
MW667.79 g/mol
LogP2.91
Rot. Bonds13

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

2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-methyl-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid (PubChem CID 141439364) has the molecular formula C33H41N5O8S and a molecular weight of 667.79 g/mol. Its IUPAC name is 2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-methyl-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-methyl-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid
PubChem CID141439364
Molecular FormulaC33H41N5O8S
Molecular Weight667.79 g/mol
Exact Mass667.27
IUPAC Name2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-methyl-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid
SMILESCC(Cc1c[nH]c2ccc(OC3CCNCC3)cc12)(NS(=O)(=O)C(Cc1c[nH]c2ccc(OC3CCNCC3)cc12)C(=O)O)C(=O)O
InChIInChI=1S/C33H41N5O8S/c1-33(32(41)42,17-21-19-37-29-5-3-25(16-27(21)29)46-23-8-12-35-13-9-23)38-47(43,44)30(31(39)40)14-20-18-36-28-4-2-24(15-26(20)28)45-22-6-10-34-11-7-22/h2-5,15-16,18-19,22-23,30,34-38H,6-14,17H2,1H3,(H,39,40)(H,41,42)
InChIKeySMYOBEAFCHMYAV-UHFFFAOYSA-N
XLogP2.91
TPSA194.87 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.79
LogP ≤ 52.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[4-(4-{6-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-hexanoyl}-piperazin-1-yl)-phenyl]-methanesulfonamide
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2-(4-But-2-ynyloxy-benzenesulfonylamino)-3-(5-methoxy-1H-indol-3-YL)-propionic acid
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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-methyl-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-methyl-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid (CID 141439364) is 2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-methyl-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-methyl-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-methyl-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid is CC(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-methyl-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid?
The InChIKey is SMYOBEAFCHMYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O8S/c1-33(32(41)42,17-21-19-37-29-5-3-25(16-27(21)29)46-23-8-12-35-13-9-23)38-47(43,44)30(31(39)40)14-20-18-36-28-4-2-24(15-26(20)28)45-22-6-10-34-11-7-22/h2-5,15-16,18-19,22-23,30,34-38H,6-14,17H2,1H3,(H,39,40)(H,41,42).
What are the key properties of 2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-methyl-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid?
2-[[1-carboxy-2-(5-piperidin-4-yloxy-1H-indol-3-yl)ethyl]sulfonylamino]-2-methyl-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid has a molecular weight of 667.79 g/mol, XLogP of 2.91, 13 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-methyl-3-(5-piperidin-4-yloxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 141439364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).