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

C32H46N8O5S — CID 130425620

IUPACN-(3-aminopropyl)-2-[2-(1H-indol-3-yl)ethylamino]-N-[2-[2-methoxyethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]acetamide
SMILESCOCCN(CC(=O)N(CC(=O)NCCS)Cc1cccnc1)C(=O)CN(CCCN)C(=O)CNCCc1c[nH]c2ccccc12
InChIInChI=1S/C32H46N8O5S/c1-45-16-15-39(24-32(44)40(22-29(41)36-13-17-46)21-25-6-4-11-34-18-25)31(43)23-38(14-5-10-33)30(42)20-35-12-9-26-19-37-28-8-3-2-7-27(26)28/h2-4,6-8,11,18-19,35,37,46H,5,9-10,12-17,20-24,33H2,1H3,(H,36,41)
InChIKeyXCQVIRVDKHEFHT-UHFFFAOYSA-N
MW654.84 g/mol
LogP0.42
Rot. Bonds21

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

N-(3-aminopropyl)-2-[2-(1H-indol-3-yl)ethylamino]-N-[2-[2-methoxyethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]acetamide (PubChem CID 130425620) has the molecular formula C32H46N8O5S and a molecular weight of 654.84 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-[2-(1H-indol-3-yl)ethylamino]-N-[2-[2-methoxyethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-[2-(1H-indol-3-yl)ethylamino]-N-[2-[2-methoxyethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]acetamide
PubChem CID130425620
Molecular FormulaC32H46N8O5S
Molecular Weight654.84 g/mol
Exact Mass654.33
IUPAC NameN-(3-aminopropyl)-2-[2-(1H-indol-3-yl)ethylamino]-N-[2-[2-methoxyethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]acetamide
SMILESCOCCN(CC(=O)N(CC(=O)NCCS)Cc1cccnc1)C(=O)CN(CCCN)C(=O)CNCCc1c[nH]c2ccccc12
InChIInChI=1S/C32H46N8O5S/c1-45-16-15-39(24-32(44)40(22-29(41)36-13-17-46)21-25-6-4-11-34-18-25)31(43)23-38(14-5-10-33)30(42)20-35-12-9-26-19-37-28-8-3-2-7-27(26)28/h2-4,6-8,11,18-19,35,37,46H,5,9-10,12-17,20-24,33H2,1H3,(H,36,41)
InChIKeyXCQVIRVDKHEFHT-UHFFFAOYSA-N
XLogP0.42
TPSA165.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.84
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-[2-(1H-indol-3-yl)ethylamino]-N-[2-[2-methoxyethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]acetamide?
The IUPAC name of N-(3-aminopropyl)-2-[2-(1H-indol-3-yl)ethylamino]-N-[2-[2-methoxyethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]acetamide (CID 130425620) is N-(3-aminopropyl)-2-[2-(1H-indol-3-yl)ethylamino]-N-[2-[2-methoxyethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]acetamide.
What is the SMILES notation for N-(3-aminopropyl)-2-[2-(1H-indol-3-yl)ethylamino]-N-[2-[2-methoxyethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]acetamide?
The canonical SMILES for N-(3-aminopropyl)-2-[2-(1H-indol-3-yl)ethylamino]-N-[2-[2-methoxyethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]acetamide is COCCN(CC(=O)N(CC(=O)NCCS)Cc1cccnc1)C(=O)CN(CCCN)C(=O)CNCCc1c[nH]c2ccccc12.
What is the InChIKey of N-(3-aminopropyl)-2-[2-(1H-indol-3-yl)ethylamino]-N-[2-[2-methoxyethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]acetamide?
The InChIKey is XCQVIRVDKHEFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N8O5S/c1-45-16-15-39(24-32(44)40(22-29(41)36-13-17-46)21-25-6-4-11-34-18-25)31(43)23-38(14-5-10-33)30(42)20-35-12-9-26-19-37-28-8-3-2-7-27(26)28/h2-4,6-8,11,18-19,35,37,46H,5,9-10,12-17,20-24,33H2,1H3,(H,36,41).
What are the key properties of N-(3-aminopropyl)-2-[2-(1H-indol-3-yl)ethylamino]-N-[2-[2-methoxyethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]acetamide?
N-(3-aminopropyl)-2-[2-(1H-indol-3-yl)ethylamino]-N-[2-[2-methoxyethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]acetamide has a molecular weight of 654.84 g/mol, XLogP of 0.42, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-[2-(1H-indol-3-yl)ethylamino]-N-[2-[2-methoxyethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]acetamide is sourced from PubChem (CID 130425620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).