(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

C49H68F3N9O11 — CID 10235147

About (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 10235147) has the molecular formula C49H68F3N9O11 and a molecular weight of 1016.13 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 10235147
• Molecular Formula: C49H68F3N9O11
• Molecular Weight: 1016.13 g/mol
• Exact Mass: 1015.50
• IUPAC Name: (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCCCNc1cccc2c1C(=O)c1ccccc1C2=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C47H67N9O9.C2HF3O2/c1-8-14-34(54-43(61)29(7)52-42(60)28(6)48)45(63)55-35(23-26(2)3)44(62)51-25-38(57)53-36(24-27(4)5)47(65)56-22-12-19-37(56)46(64)50-21-13-20-49-33-18-11-17-32-39(33)41(59)31-16-10-9-15-30(31)40(32)58;3-2(4,5)1(6)7/h9-11,15-18,26-29,34-37,49H,8,12-14,19-25,48H2,1-7H3,(H,50,64)(H,51,62)(H,52,60)(H,53,57)(H,54,61)(H,55,63);(H,6,7)/t28-,29-,34-,35-,36-,37-;/m0./s1
• InChIKey: UQUQAKYYJQDMTD-PMPBSRNASA-N
• XLogP: 2.32
• TPSA: 304.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.13
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 10235147) is (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is CCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCCCNc1cccc2c1C(=O)c1ccccc1C2=O.O=C(O)C(F)(F)F.

What is the InChIKey of (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is UQUQAKYYJQDMTD-PMPBSRNASA-N. The full InChI is InChI=1S/C47H67N9O9.C2HF3O2/c1-8-14-34(54-43(61)29(7)52-42(60)28(6)48)45(63)55-35(23-26(2)3)44(62)51-25-38(57)53-36(24-27(4)5)47(65)56-22-12-19-37(56)46(64)50-21-13-20-49-33-18-11-17-32-39(33)41(59)31-16-10-9-15-30(31)40(32)58;3-2(4,5)1(6)7/h9-11,15-18,26-29,34-37,49H,8,12-14,19-25,48H2,1-7H3,(H,50,64)(H,51,62)(H,52,60)(H,53,57)(H,54,61)(H,55,63);(H,6,7)/t28-,29-,34-,35-,36-,37-;/m0./s1.

What are the key properties of (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid?

(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 1016.13 g/mol, XLogP of 2.32, 23 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10235147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).