(2R)-2-[[(5S)-6-(1H-indol-3-yl)-5-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-5-[[(2S)-3-phenyl-2-[8-(tritioamino)octanoylamino]propanoyl]amino]pentanoyl]amino]-4-oxohexanoyl]amino]-3-methylsulfanylpropanoic acid

C49H61N7O8S — CID 158758325

About (2R)-2-[[(5S)-6-(1H-indol-3-yl)-5-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-5-[[(2S)-3-phenyl-2-[8-(tritioamino)octanoylamino]propanoyl]amino]pentanoyl]amino]-4-oxohexanoyl]amino]-3-methylsulfanylpropanoic acid

(2R)-2-[[(5S)-6-(1H-indol-3-yl)-5-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-5-[[(2S)-3-phenyl-2-[8-(tritioamino)octanoylamino]propanoyl]amino]pentanoyl]amino]-4-oxohexanoyl]amino]-3-methylsulfanylpropanoic acid (PubChem CID 158758325) has the molecular formula C49H61N7O8S and a molecular weight of 910.14 g/mol. Its IUPAC name is (2R)-2-[[(5S)-6-(1H-indol-3-yl)-5-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-5-[[(2S)-3-phenyl-2-[8-(tritioamino)octanoylamino]propanoyl]amino]pentanoyl]amino]-4-oxohexanoyl]amino]-3-methylsulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(5S)-6-(1H-indol-3-yl)-5-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-5-[[(2S)-3-phenyl-2-[8-(tritioamino)octanoylamino]propanoyl]amino]pentanoyl]amino]-4-oxohexanoyl]amino]-3-methylsulfanylpropanoic acid
• PubChem CID: 158758325
• Molecular Formula: C49H61N7O8S
• Molecular Weight: 910.14 g/mol
• Exact Mass: 909.44
• IUPAC Name: (2R)-2-[[(5S)-6-(1H-indol-3-yl)-5-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-5-[[(2S)-3-phenyl-2-[8-(tritioamino)octanoylamino]propanoyl]amino]pentanoyl]amino]-4-oxohexanoyl]amino]-3-methylsulfanylpropanoic acid
• SMILES: [3H]NCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCC(=O)N[C@@H](CSC)C(=O)O
• InChI: InChI=1S/C49H61N7O8S/c1-65-31-43(49(63)64)55-46(60)22-21-44(58)41(27-35-29-52-40-19-12-10-17-38(35)40)56-47(61)33(25-34-28-51-39-18-11-9-16-37(34)39)26-36(57)30-53-48(62)42(24-32-14-6-5-7-15-32)54-45(59)20-8-3-2-4-13-23-50/h5-7,9-12,14-19,28-29,33,41-43,51-52H,2-4,8,13,20-27,30-31,50H2,1H3,(H,53,62)(H,54,59)(H,55,60)(H,56,61)(H,63,64)/t33-,41+,42+,43+/m1/s1/i/hT
• InChIKey: IOIVPUUTKIIRIL-DMGXTYRYSA-N
• XLogP: 4.92
• TPSA: 245.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.14
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(5S)-6-(1H-indol-3-yl)-5-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-5-[[(2S)-3-phenyl-2-[8-(tritioamino)octanoylamino]propanoyl]amino]pentanoyl]amino]-4-oxohexanoyl]amino]-3-methylsulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(5S)-6-(1H-indol-3-yl)-5-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-5-[[(2S)-3-phenyl-2-[8-(tritioamino)octanoylamino]propanoyl]amino]pentanoyl]amino]-4-oxohexanoyl]amino]-3-methylsulfanylpropanoic acid (CID 158758325) is (2R)-2-[[(5S)-6-(1H-indol-3-yl)-5-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-5-[[(2S)-3-phenyl-2-[8-(tritioamino)octanoylamino]propanoyl]amino]pentanoyl]amino]-4-oxohexanoyl]amino]-3-methylsulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(5S)-6-(1H-indol-3-yl)-5-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-5-[[(2S)-3-phenyl-2-[8-(tritioamino)octanoylamino]propanoyl]amino]pentanoyl]amino]-4-oxohexanoyl]amino]-3-methylsulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(5S)-6-(1H-indol-3-yl)-5-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-5-[[(2S)-3-phenyl-2-[8-(tritioamino)octanoylamino]propanoyl]amino]pentanoyl]amino]-4-oxohexanoyl]amino]-3-methylsulfanylpropanoic acid is [3H]NCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)C[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCC(=O)N[C@@H](CSC)C(=O)O.

What is the InChIKey of (2R)-2-[[(5S)-6-(1H-indol-3-yl)-5-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-5-[[(2S)-3-phenyl-2-[8-(tritioamino)octanoylamino]propanoyl]amino]pentanoyl]amino]-4-oxohexanoyl]amino]-3-methylsulfanylpropanoic acid?

The InChIKey is IOIVPUUTKIIRIL-DMGXTYRYSA-N. The full InChI is InChI=1S/C49H61N7O8S/c1-65-31-43(49(63)64)55-46(60)22-21-44(58)41(27-35-29-52-40-19-12-10-17-38(35)40)56-47(61)33(25-34-28-51-39-18-11-9-16-37(34)39)26-36(57)30-53-48(62)42(24-32-14-6-5-7-15-32)54-45(59)20-8-3-2-4-13-23-50/h5-7,9-12,14-19,28-29,33,41-43,51-52H,2-4,8,13,20-27,30-31,50H2,1H3,(H,53,62)(H,54,59)(H,55,60)(H,56,61)(H,63,64)/t33-,41+,42+,43+/m1/s1/i/hT.

What are the key properties of (2R)-2-[[(5S)-6-(1H-indol-3-yl)-5-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-5-[[(2S)-3-phenyl-2-[8-(tritioamino)octanoylamino]propanoyl]amino]pentanoyl]amino]-4-oxohexanoyl]amino]-3-methylsulfanylpropanoic acid?

(2R)-2-[[(5S)-6-(1H-indol-3-yl)-5-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-5-[[(2S)-3-phenyl-2-[8-(tritioamino)octanoylamino]propanoyl]amino]pentanoyl]amino]-4-oxohexanoyl]amino]-3-methylsulfanylpropanoic acid has a molecular weight of 910.14 g/mol, XLogP of 4.92, 30 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(5S)-6-(1H-indol-3-yl)-5-[[(2R)-2-(1H-indol-3-ylmethyl)-4-oxo-5-[[(2S)-3-phenyl-2-[8-(tritioamino)octanoylamino]propanoyl]amino]pentanoyl]amino]-4-oxohexanoyl]amino]-3-methylsulfanylpropanoic acid is sourced from PubChem (CID 158758325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).