2-[3-[3-[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

C61H68N8O16 — CID 155519445

IUPAC2-[3-[3-[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(CCOCC(COCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)(COCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)COCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C61H68N8O16/c70-53(66-49(57(74)75)25-37-29-62-45-13-5-1-9-41(37)45)17-21-82-33-61(34-83-22-18-54(71)67-50(58(76)77)26-38-30-63-46-14-6-2-10-42(38)46,35-84-23-19-55(72)68-51(59(78)79)27-39-31-64-47-15-7-3-11-43(39)47)36-85-24-20-56(73)69-52(60(80)81)28-40-32-65-48-16-8-4-12-44(40)48/h1-16,29-32,49-52,62-65H,17-28,33-36H2,(H,66,70)(H,67,71)(H,68,72)(H,69,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)
InChIKeyWWFJKQMYXJXWPD-UHFFFAOYSA-N
MW1169.25 g/mol
LogP4.77
Rot. Bonds36

About 2-[3-[3-[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(1H-indol-3-yl)propanoic acid

2-[3-[3-[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 155519445) has the molecular formula C61H68N8O16 and a molecular weight of 1169.25 g/mol. Its IUPAC name is 2-[3-[3-[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[3-[3-[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID155519445
Molecular FormulaC61H68N8O16
Molecular Weight1169.25 g/mol
Exact Mass1168.48
IUPAC Name2-[3-[3-[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(CCOCC(COCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)(COCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)COCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)NC(Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C61H68N8O16/c70-53(66-49(57(74)75)25-37-29-62-45-13-5-1-9-41(37)45)17-21-82-33-61(34-83-22-18-54(71)67-50(58(76)77)26-38-30-63-46-14-6-2-10-42(38)46,35-84-23-19-55(72)68-51(59(78)79)27-39-31-64-47-15-7-3-11-43(39)47)36-85-24-20-56(73)69-52(60(80)81)28-40-32-65-48-16-8-4-12-44(40)48/h1-16,29-32,49-52,62-65H,17-28,33-36H2,(H,66,70)(H,67,71)(H,68,72)(H,69,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81)
InChIKeyWWFJKQMYXJXWPD-UHFFFAOYSA-N
XLogP4.77
TPSA365.68 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.25
LogP ≤ 54.77
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[3-[3-[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[3-[3-[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(1H-indol-3-yl)propanoic acid (CID 155519445) is 2-[3-[3-[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[3-[3-[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[3-[3-[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is O=C(CCOCC(COCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)(COCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)COCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)NC(Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[3-[3-[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is WWFJKQMYXJXWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H68N8O16/c70-53(66-49(57(74)75)25-37-29-62-45-13-5-1-9-41(37)45)17-21-82-33-61(34-83-22-18-54(71)67-50(58(76)77)26-38-30-63-46-14-6-2-10-42(38)46,35-84-23-19-55(72)68-51(59(78)79)27-39-31-64-47-15-7-3-11-43(39)47)36-85-24-20-56(73)69-52(60(80)81)28-40-32-65-48-16-8-4-12-44(40)48/h1-16,29-32,49-52,62-65H,17-28,33-36H2,(H,66,70)(H,67,71)(H,68,72)(H,69,73)(H,74,75)(H,76,77)(H,78,79)(H,80,81).
What are the key properties of 2-[3-[3-[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(1H-indol-3-yl)propanoic acid?
2-[3-[3-[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 1169.25 g/mol, XLogP of 4.77, 36 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]-2,2-bis[[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-oxopropoxy]methyl]propoxy]propanoylamino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 155519445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).