3-[2-[[3-(1H-indol-3-yl)-2-[[2-[2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoylamino]acetyl]amino]propanoyl]amino]hexanoylamino]-4-[[2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid

C48H62N8O13S — CID 78174005

About 3-[2-[[3-(1H-indol-3-yl)-2-[[2-[2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoylamino]acetyl]amino]propanoyl]amino]hexanoylamino]-4-[[2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid

3-[2-[[3-(1H-indol-3-yl)-2-[[2-[2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoylamino]acetyl]amino]propanoyl]amino]hexanoylamino]-4-[[2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid (PubChem CID 78174005) has the molecular formula C48H62N8O13S and a molecular weight of 991.13 g/mol. Its IUPAC name is 3-[2-[[3-(1H-indol-3-yl)-2-[[2-[2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoylamino]acetyl]amino]propanoyl]amino]hexanoylamino]-4-[[2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[3-(1H-indol-3-yl)-2-[[2-[2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoylamino]acetyl]amino]propanoyl]amino]hexanoylamino]-4-[[2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 78174005
• Molecular Formula: C48H62N8O13S
• Molecular Weight: 991.13 g/mol
• Exact Mass: 990.42
• IUPAC Name: 3-[2-[[3-(1H-indol-3-yl)-2-[[2-[2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoylamino]acetyl]amino]propanoyl]amino]hexanoylamino]-4-[[2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid
• SMILES: CCCCC(NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC)C(=O)NC(CC(=O)O)C(=O)NC(=O)C(Cc1ccccc1)NC
• InChI: InChI=1S/C48H62N8O13S/c1-4-6-16-36(52-41(57)24-21-30-19-22-33(23-20-30)69-70(66,67)68)44(61)51-29-42(58)53-39(26-32-28-50-35-18-12-11-15-34(32)35)47(64)54-37(17-7-5-2)45(62)55-40(27-43(59)60)48(65)56-46(63)38(49-3)25-31-13-9-8-10-14-31/h8-15,18-20,22-23,28,36-40,49-50H,4-7,16-17,21,24-27,29H2,1-3H3,(H,51,61)(H,52,57)(H,53,58)(H,54,64)(H,55,62)(H,59,60)(H,56,63,65)(H,66,67,68)
• InChIKey: HTISDDBHNNOAGK-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 320.39 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.13
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-(1H-indol-3-yl)-2-[[2-[2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoylamino]acetyl]amino]propanoyl]amino]hexanoylamino]-4-[[2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[2-[[3-(1H-indol-3-yl)-2-[[2-[2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoylamino]acetyl]amino]propanoyl]amino]hexanoylamino]-4-[[2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid (CID 78174005) is 3-[2-[[3-(1H-indol-3-yl)-2-[[2-[2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoylamino]acetyl]amino]propanoyl]amino]hexanoylamino]-4-[[2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[2-[[3-(1H-indol-3-yl)-2-[[2-[2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoylamino]acetyl]amino]propanoyl]amino]hexanoylamino]-4-[[2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[2-[[3-(1H-indol-3-yl)-2-[[2-[2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoylamino]acetyl]amino]propanoyl]amino]hexanoylamino]-4-[[2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid is CCCCC(NC(=O)CCc1ccc(OS(=O)(=O)O)cc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCC)C(=O)NC(CC(=O)O)C(=O)NC(=O)C(Cc1ccccc1)NC.

What is the InChIKey of 3-[2-[[3-(1H-indol-3-yl)-2-[[2-[2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoylamino]acetyl]amino]propanoyl]amino]hexanoylamino]-4-[[2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is HTISDDBHNNOAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H62N8O13S/c1-4-6-16-36(52-41(57)24-21-30-19-22-33(23-20-30)69-70(66,67)68)44(61)51-29-42(58)53-39(26-32-28-50-35-18-12-11-15-34(32)35)47(64)54-37(17-7-5-2)45(62)55-40(27-43(59)60)48(65)56-46(63)38(49-3)25-31-13-9-8-10-14-31/h8-15,18-20,22-23,28,36-40,49-50H,4-7,16-17,21,24-27,29H2,1-3H3,(H,51,61)(H,52,57)(H,53,58)(H,54,64)(H,55,62)(H,59,60)(H,56,63,65)(H,66,67,68).

What are the key properties of 3-[2-[[3-(1H-indol-3-yl)-2-[[2-[2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoylamino]acetyl]amino]propanoyl]amino]hexanoylamino]-4-[[2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid?

3-[2-[[3-(1H-indol-3-yl)-2-[[2-[2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoylamino]acetyl]amino]propanoyl]amino]hexanoylamino]-4-[[2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 991.13 g/mol, XLogP of 1.91, 29 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[3-(1H-indol-3-yl)-2-[[2-[2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoylamino]acetyl]amino]propanoyl]amino]hexanoylamino]-4-[[2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 78174005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).