N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-2-(pyridin-3-ylmethylamino)acetamide

C42H47N9O4S — CID 130425619

IUPACN-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-2-(pyridin-3-ylmethylamino)acetamide
SMILESO=C(CN(CCc1c[nH]c2ccccc12)C(=O)CN(Cc1cccnc1)C(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CNCc1cccnc1)NCCS
InChIInChI=1S/C42H47N9O4S/c52-39(46-17-20-56)28-49(18-13-33-24-47-37-11-3-1-9-35(33)37)41(54)30-51(27-32-8-6-16-44-23-32)42(55)29-50(40(53)26-45-22-31-7-5-15-43-21-31)19-14-34-25-48-38-12-4-2-10-36(34)38/h1-12,15-16,21,23-25,45,47-48,56H,13-14,17-20,22,26-30H2,(H,46,52)
InChIKeyUVSXRAHUZCZZKJ-UHFFFAOYSA-N
MW773.96 g/mol
LogP3.75
Rot. Bonds20

About N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-2-(pyridin-3-ylmethylamino)acetamide

N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-2-(pyridin-3-ylmethylamino)acetamide (PubChem CID 130425619) has the molecular formula C42H47N9O4S and a molecular weight of 773.96 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-2-(pyridin-3-ylmethylamino)acetamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-2-(pyridin-3-ylmethylamino)acetamide
PubChem CID130425619
Molecular FormulaC42H47N9O4S
Molecular Weight773.96 g/mol
Exact Mass773.35
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-2-(pyridin-3-ylmethylamino)acetamide
SMILESO=C(CN(CCc1c[nH]c2ccccc12)C(=O)CN(Cc1cccnc1)C(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CNCc1cccnc1)NCCS
InChIInChI=1S/C42H47N9O4S/c52-39(46-17-20-56)28-49(18-13-33-24-47-37-11-3-1-9-35(33)37)41(54)30-51(27-32-8-6-16-44-23-32)42(55)29-50(40(53)26-45-22-31-7-5-15-43-21-31)19-14-34-25-48-38-12-4-2-10-36(34)38/h1-12,15-16,21,23-25,45,47-48,56H,13-14,17-20,22,26-30H2,(H,46,52)
InChIKeyUVSXRAHUZCZZKJ-UHFFFAOYSA-N
XLogP3.75
TPSA159.42 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500773.96
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-2-(pyridin-3-ylmethylamino)acetamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-2-(pyridin-3-ylmethylamino)acetamide (CID 130425619) is N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-2-(pyridin-3-ylmethylamino)acetamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-2-(pyridin-3-ylmethylamino)acetamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-2-(pyridin-3-ylmethylamino)acetamide is O=C(CN(CCc1c[nH]c2ccccc12)C(=O)CN(Cc1cccnc1)C(=O)CN(CCc1c[nH]c2ccccc12)C(=O)CNCc1cccnc1)NCCS.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-2-(pyridin-3-ylmethylamino)acetamide?
The InChIKey is UVSXRAHUZCZZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N9O4S/c52-39(46-17-20-56)28-49(18-13-33-24-47-37-11-3-1-9-35(33)37)41(54)30-51(27-32-8-6-16-44-23-32)42(55)29-50(40(53)26-45-22-31-7-5-15-43-21-31)19-14-34-25-48-38-12-4-2-10-36(34)38/h1-12,15-16,21,23-25,45,47-48,56H,13-14,17-20,22,26-30H2,(H,46,52).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-2-(pyridin-3-ylmethylamino)acetamide?
N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-2-(pyridin-3-ylmethylamino)acetamide has a molecular weight of 773.96 g/mol, XLogP of 3.75, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-N-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-(pyridin-3-ylmethyl)amino]-2-oxoethyl]-2-(pyridin-3-ylmethylamino)acetamide is sourced from PubChem (CID 130425619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).