N-[2-[[2-[3-aminopropyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethylamino)acetamide

C36H50N8O5S — CID 130425876

IUPACN-[2-[[2-[3-aminopropyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethylamino)acetamide
SMILESCOCCNCC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CCCN)CC(=O)NCCS
InChIInChI=1S/C36H50N8O5S/c1-49-19-14-38-23-34(46)43(17-11-27-21-40-31-9-4-2-7-29(27)31)25-36(48)44(18-12-28-22-41-32-10-5-3-8-30(28)32)26-35(47)42(16-6-13-37)24-33(45)39-15-20-50/h2-5,7-10,21-22,38,40-41,50H,6,11-20,23-26,37H2,1H3,(H,39,45)
InChIKeyRNFKGRLZUHQXKS-UHFFFAOYSA-N
MW706.91 g/mol
LogP1.55
Rot. Bonds22

About N-[2-[[2-[3-aminopropyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethylamino)acetamide

N-[2-[[2-[3-aminopropyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethylamino)acetamide (PubChem CID 130425876) has the molecular formula C36H50N8O5S and a molecular weight of 706.91 g/mol. Its IUPAC name is N-[2-[[2-[3-aminopropyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethylamino)acetamide.

Molecular Properties

Compound NameN-[2-[[2-[3-aminopropyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethylamino)acetamide
PubChem CID130425876
Molecular FormulaC36H50N8O5S
Molecular Weight706.91 g/mol
Exact Mass706.36
IUPAC NameN-[2-[[2-[3-aminopropyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethylamino)acetamide
SMILESCOCCNCC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CCCN)CC(=O)NCCS
InChIInChI=1S/C36H50N8O5S/c1-49-19-14-38-23-34(46)43(17-11-27-21-40-31-9-4-2-7-29(27)31)25-36(48)44(18-12-28-22-41-32-10-5-3-8-30(28)32)26-35(47)42(16-6-13-37)24-33(45)39-15-20-50/h2-5,7-10,21-22,38,40-41,50H,6,11-20,23-26,37H2,1H3,(H,39,45)
InChIKeyRNFKGRLZUHQXKS-UHFFFAOYSA-N
XLogP1.55
TPSA168.89 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.91
LogP ≤ 51.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[[2-[3-aminopropyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethylamino)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[3-aminopropyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethylamino)acetamide?
The IUPAC name of N-[2-[[2-[3-aminopropyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethylamino)acetamide (CID 130425876) is N-[2-[[2-[3-aminopropyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethylamino)acetamide.
What is the SMILES notation for N-[2-[[2-[3-aminopropyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethylamino)acetamide?
The canonical SMILES for N-[2-[[2-[3-aminopropyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethylamino)acetamide is COCCNCC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CCCN)CC(=O)NCCS.
What is the InChIKey of N-[2-[[2-[3-aminopropyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethylamino)acetamide?
The InChIKey is RNFKGRLZUHQXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50N8O5S/c1-49-19-14-38-23-34(46)43(17-11-27-21-40-31-9-4-2-7-29(27)31)25-36(48)44(18-12-28-22-41-32-10-5-3-8-30(28)32)26-35(47)42(16-6-13-37)24-33(45)39-15-20-50/h2-5,7-10,21-22,38,40-41,50H,6,11-20,23-26,37H2,1H3,(H,39,45).
What are the key properties of N-[2-[[2-[3-aminopropyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethylamino)acetamide?
N-[2-[[2-[3-aminopropyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethylamino)acetamide has a molecular weight of 706.91 g/mol, XLogP of 1.55, 22 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[3-aminopropyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[2-(1H-indol-3-yl)ethyl]-2-(2-methoxyethylamino)acetamide is sourced from PubChem (CID 130425876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).