2-(3-aminopropylamino)-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-ylamino]-2-oxoethyl]acetamide

C38H47N9O4S — CID 130425938

About 2-(3-aminopropylamino)-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-ylamino]-2-oxoethyl]acetamide

2-(3-aminopropylamino)-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-ylamino]-2-oxoethyl]acetamide (PubChem CID 130425938) has the molecular formula C38H47N9O4S and a molecular weight of 725.92 g/mol. Its IUPAC name is 2-(3-aminopropylamino)-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-ylamino]-2-oxoethyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-aminopropylamino)-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-ylamino]-2-oxoethyl]acetamide
• PubChem CID: 130425938
• Molecular Formula: C38H47N9O4S
• Molecular Weight: 725.92 g/mol
• Exact Mass: 725.35
• IUPAC Name: 2-(3-aminopropylamino)-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-ylamino]-2-oxoethyl]acetamide
• SMILES: NCCCNCC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCCS)c1cccnc1
• InChI: InChI=1S/C38H47N9O4S/c39-14-6-16-41-24-36(49)46(19-13-29-22-44-34-11-4-2-9-32(29)34)26-38(51)47(30-7-5-15-40-23-30)27-37(50)45(25-35(48)42-17-20-52)18-12-28-21-43-33-10-3-1-8-31(28)33/h1-5,7-11,15,21-23,41,43-44,52H,6,12-14,16-20,24-27,39H2,(H,42,48)
• InChIKey: QRNUCXAETOQHJU-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 172.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.92
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropylamino)-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-ylamino]-2-oxoethyl]acetamide?

The IUPAC name of 2-(3-aminopropylamino)-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-ylamino]-2-oxoethyl]acetamide (CID 130425938) is 2-(3-aminopropylamino)-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-ylamino]-2-oxoethyl]acetamide.

What is the SMILES notation for 2-(3-aminopropylamino)-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-ylamino]-2-oxoethyl]acetamide?

The canonical SMILES for 2-(3-aminopropylamino)-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-ylamino]-2-oxoethyl]acetamide is NCCCNCC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCCS)c1cccnc1.

What is the InChIKey of 2-(3-aminopropylamino)-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-ylamino]-2-oxoethyl]acetamide?

The InChIKey is QRNUCXAETOQHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N9O4S/c39-14-6-16-41-24-36(49)46(19-13-29-22-44-34-11-4-2-9-32(29)34)26-38(51)47(30-7-5-15-40-23-30)27-37(50)45(25-35(48)42-17-20-52)18-12-28-21-43-33-10-3-1-8-31(28)33/h1-5,7-11,15,21-23,41,43-44,52H,6,12-14,16-20,24-27,39H2,(H,42,48).

What are the key properties of 2-(3-aminopropylamino)-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-ylamino]-2-oxoethyl]acetamide?

2-(3-aminopropylamino)-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-ylamino]-2-oxoethyl]acetamide has a molecular weight of 725.92 g/mol, XLogP of 2.50, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminopropylamino)-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-ylamino]-2-oxoethyl]acetamide is sourced from PubChem (CID 130425938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).