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

C48H65N11O6S — CID 138483734

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

2-amino-5-(2,2-dimethylbutylcarbamoylamino)-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)pentanamide (PubChem CID 138483734) has the molecular formula C48H65N11O6S and a molecular weight of 924.19 g/mol. Its IUPAC name is 2-amino-5-(2,2-dimethylbutylcarbamoylamino)-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)pentanamide.

Molecular Properties

• Compound Name: 2-amino-5-(2,2-dimethylbutylcarbamoylamino)-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)pentanamide
• PubChem CID: 138483734
• Molecular Formula: C48H65N11O6S
• Molecular Weight: 924.19 g/mol
• Exact Mass: 923.48
• IUPAC Name: 2-amino-5-(2,2-dimethylbutylcarbamoylamino)-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)pentanamide
• SMILES: CCC(C)(C)CNC(=O)NCCCC(N)C(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCCS)Cc1cccnc1
• InChI: InChI=1S/C48H65N11O6S/c1-4-48(2,3)33-56-47(65)52-20-10-14-39(49)46(64)59(29-34-11-9-19-50-25-34)32-45(63)58(23-18-36-27-54-41-16-8-6-13-38(36)41)31-43(61)55-28-44(62)57(30-42(60)51-21-24-66)22-17-35-26-53-40-15-7-5-12-37(35)40/h5-9,11-13,15-16,19,25-27,39,53-54,66H,4,10,14,17-18,20-24,28-33,49H2,1-3H3,(H,51,60)(H,55,61)(H2,52,56,65)
• InChIKey: CYUXPTVDWVJOOI-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 230.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.19
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

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-amino-5-(2,2-dimethylbutylcarbamoylamino)-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)pentanamide?

The IUPAC name of 2-amino-5-(2,2-dimethylbutylcarbamoylamino)-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)pentanamide (CID 138483734) is 2-amino-5-(2,2-dimethylbutylcarbamoylamino)-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)pentanamide.

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

The canonical SMILES for 2-amino-5-(2,2-dimethylbutylcarbamoylamino)-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)pentanamide is CCC(C)(C)CNC(=O)NCCCC(N)C(=O)N(CC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCCS)Cc1cccnc1.

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

The InChIKey is CYUXPTVDWVJOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H65N11O6S/c1-4-48(2,3)33-56-47(65)52-20-10-14-39(49)46(64)59(29-34-11-9-19-50-25-34)32-45(63)58(23-18-36-27-54-41-16-8-6-13-38(36)41)31-43(61)55-28-44(62)57(30-42(60)51-21-24-66)22-17-35-26-53-40-15-7-5-12-37(35)40/h5-9,11-13,15-16,19,25-27,39,53-54,66H,4,10,14,17-18,20-24,28-33,49H2,1-3H3,(H,51,60)(H,55,61)(H2,52,56,65).

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

2-amino-5-(2,2-dimethylbutylcarbamoylamino)-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)pentanamide has a molecular weight of 924.19 g/mol, XLogP of 3.52, 26 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-(2,2-dimethylbutylcarbamoylamino)-N-[2-[2-(1H-indol-3-yl)ethyl-[2-[[2-[2-(1H-indol-3-yl)ethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-N-(pyridin-3-ylmethyl)pentanamide is sourced from PubChem (CID 138483734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).