5-[[2-[2-(1H-indol-3-yl)ethylamino]acetyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]amino]pentanamide

C41H51N9O5S — CID 159298477

About 5-[[2-[2-(1H-indol-3-yl)ethylamino]acetyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]amino]pentanamide

5-[[2-[2-(1H-indol-3-yl)ethylamino]acetyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]amino]pentanamide (PubChem CID 159298477) has the molecular formula C41H51N9O5S and a molecular weight of 781.98 g/mol. Its IUPAC name is 5-[[2-[2-(1H-indol-3-yl)ethylamino]acetyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]amino]pentanamide.

Molecular Properties

• Compound Name: 5-[[2-[2-(1H-indol-3-yl)ethylamino]acetyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]amino]pentanamide
• PubChem CID: 159298477
• Molecular Formula: C41H51N9O5S
• Molecular Weight: 781.98 g/mol
• Exact Mass: 781.37
• IUPAC Name: 5-[[2-[2-(1H-indol-3-yl)ethylamino]acetyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]amino]pentanamide
• SMILES: NC(=O)CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CC(=O)NCCS)Cc1cccnc1)C(=O)CNCCc1c[nH]c2ccccc12
• InChI: InChI=1S/C41H51N9O5S/c42-37(51)13-5-6-19-48(39(53)25-44-17-14-31-23-46-35-11-3-1-9-33(31)35)28-40(54)49(20-15-32-24-47-36-12-4-2-10-34(32)36)29-41(55)50(27-38(52)45-18-21-56)26-30-8-7-16-43-22-30/h1-4,7-12,16,22-24,44,46-47,56H,5-6,13-15,17-21,25-29H2,(H2,42,51)(H,45,52)
• InChIKey: LBAJZDPXFJCOAY-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 189.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.98
LogP ≤ 5	2.81
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 5-[[2-[2-(1H-indol-3-yl)ethylamino]acetyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]amino]pentanamide?

The IUPAC name of 5-[[2-[2-(1H-indol-3-yl)ethylamino]acetyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]amino]pentanamide (CID 159298477) is 5-[[2-[2-(1H-indol-3-yl)ethylamino]acetyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]amino]pentanamide.

What is the SMILES notation for 5-[[2-[2-(1H-indol-3-yl)ethylamino]acetyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]amino]pentanamide?

The canonical SMILES for 5-[[2-[2-(1H-indol-3-yl)ethylamino]acetyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]amino]pentanamide is NC(=O)CCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)N(CC(=O)NCCS)Cc1cccnc1)C(=O)CNCCc1c[nH]c2ccccc12.

What is the InChIKey of 5-[[2-[2-(1H-indol-3-yl)ethylamino]acetyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]amino]pentanamide?

The InChIKey is LBAJZDPXFJCOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51N9O5S/c42-37(51)13-5-6-19-48(39(53)25-44-17-14-31-23-46-35-11-3-1-9-33(31)35)28-40(54)49(20-15-32-24-47-36-12-4-2-10-34(32)36)29-41(55)50(27-38(52)45-18-21-56)26-30-8-7-16-43-22-30/h1-4,7-12,16,22-24,44,46-47,56H,5-6,13-15,17-21,25-29H2,(H2,42,51)(H,45,52).

What are the key properties of 5-[[2-[2-(1H-indol-3-yl)ethylamino]acetyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]amino]pentanamide?

5-[[2-[2-(1H-indol-3-yl)ethylamino]acetyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]amino]pentanamide has a molecular weight of 781.98 g/mol, XLogP of 2.81, 23 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[2-(1H-indol-3-yl)ethylamino]acetyl]-[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(pyridin-3-ylmethyl)amino]ethyl]amino]-2-oxoethyl]amino]pentanamide is sourced from PubChem (CID 159298477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).