2-[2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]butanoyl-[2-(1H-indol-3-yl)ethyl]amino]acetic acid

C33H37N5O5S — CID 68747139

IUPAC2-[2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]butanoyl-[2-(1H-indol-3-yl)ethyl]amino]acetic acid
SMILESCCC(C(=O)N(CCc1c[nH]c2ccccc12)CC(=O)O)C1C(=O)N(CCc2ccccn2)CC(=O)N1CCc1cccs1
InChIInChI=1S/C33H37N5O5S/c1-2-26(32(42)37(22-30(40)41)16-12-23-20-35-28-11-4-3-10-27(23)28)31-33(43)36(17-13-24-8-5-6-15-34-24)21-29(39)38(31)18-14-25-9-7-19-44-25/h3-11,15,19-20,26,31,35H,2,12-14,16-18,21-22H2,1H3,(H,40,41)
InChIKeyNMVNNSUYDQXDFN-UHFFFAOYSA-N
MW615.76 g/mol
LogP3.63
Rot. Bonds14

About 2-[2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]butanoyl-[2-(1H-indol-3-yl)ethyl]amino]acetic acid

2-[2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]butanoyl-[2-(1H-indol-3-yl)ethyl]amino]acetic acid (PubChem CID 68747139) has the molecular formula C33H37N5O5S and a molecular weight of 615.76 g/mol. Its IUPAC name is 2-[2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]butanoyl-[2-(1H-indol-3-yl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]butanoyl-[2-(1H-indol-3-yl)ethyl]amino]acetic acid
PubChem CID68747139
Molecular FormulaC33H37N5O5S
Molecular Weight615.76 g/mol
Exact Mass615.25
IUPAC Name2-[2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]butanoyl-[2-(1H-indol-3-yl)ethyl]amino]acetic acid
SMILESCCC(C(=O)N(CCc1c[nH]c2ccccc12)CC(=O)O)C1C(=O)N(CCc2ccccn2)CC(=O)N1CCc1cccs1
InChIInChI=1S/C33H37N5O5S/c1-2-26(32(42)37(22-30(40)41)16-12-23-20-35-28-11-4-3-10-27(23)28)31-33(43)36(17-13-24-8-5-6-15-34-24)21-29(39)38(31)18-14-25-9-7-19-44-25/h3-11,15,19-20,26,31,35H,2,12-14,16-18,21-22H2,1H3,(H,40,41)
InChIKeyNMVNNSUYDQXDFN-UHFFFAOYSA-N
XLogP3.63
TPSA126.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.76
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]butanoyl-[2-(1H-indol-3-yl)ethyl]amino]acetic acid with MolForge

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Related Compounds

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deamino-Gly(thien-2-yl)-Trp-aMeTrp-Arg-Pro-Arg-OH
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Ac-Phe-[Orn-Pro-cha-Trp-Thi]
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CID 85364156

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]butanoyl-[2-(1H-indol-3-yl)ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]butanoyl-[2-(1H-indol-3-yl)ethyl]amino]acetic acid (CID 68747139) is 2-[2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]butanoyl-[2-(1H-indol-3-yl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]butanoyl-[2-(1H-indol-3-yl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]butanoyl-[2-(1H-indol-3-yl)ethyl]amino]acetic acid is CCC(C(=O)N(CCc1c[nH]c2ccccc12)CC(=O)O)C1C(=O)N(CCc2ccccn2)CC(=O)N1CCc1cccs1.
What is the InChIKey of 2-[2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]butanoyl-[2-(1H-indol-3-yl)ethyl]amino]acetic acid?
The InChIKey is NMVNNSUYDQXDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O5S/c1-2-26(32(42)37(22-30(40)41)16-12-23-20-35-28-11-4-3-10-27(23)28)31-33(43)36(17-13-24-8-5-6-15-34-24)21-29(39)38(31)18-14-25-9-7-19-44-25/h3-11,15,19-20,26,31,35H,2,12-14,16-18,21-22H2,1H3,(H,40,41).
What are the key properties of 2-[2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]butanoyl-[2-(1H-indol-3-yl)ethyl]amino]acetic acid?
2-[2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]butanoyl-[2-(1H-indol-3-yl)ethyl]amino]acetic acid has a molecular weight of 615.76 g/mol, XLogP of 3.63, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,6-dioxo-4-(2-pyridin-2-ylethyl)-1-(2-thiophen-2-ylethyl)piperazin-2-yl]butanoyl-[2-(1H-indol-3-yl)ethyl]amino]acetic acid is sourced from PubChem (CID 68747139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).