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

C46H56F3N7O10 — CID 10234824

About (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]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-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 10234824) has the molecular formula C46H56F3N7O10 and a molecular weight of 923.99 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]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-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 10234824
• Molecular Formula: C46H56F3N7O10
• Molecular Weight: 923.99 g/mol
• Exact Mass: 923.40
• IUPAC Name: (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]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](N)Cc1ccc(O)cc1)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/C44H55N7O8.C2HF3O2/c1-4-10-34(50-41(56)32(45)24-27-16-18-28(52)19-17-27)42(57)48-25-37(53)49-35(23-26(2)3)44(59)51-22-8-15-36(51)43(58)47-21-9-20-46-33-14-7-13-31-38(33)40(55)30-12-6-5-11-29(30)39(31)54;3-2(4,5)1(6)7/h5-7,11-14,16-19,26,32,34-36,46,52H,4,8-10,15,20-25,45H2,1-3H3,(H,47,58)(H,48,57)(H,49,53)(H,50,56);(H,6,7)/t32-,34-,35-,36-;/m0./s1
• InChIKey: ZDGZPDLFNXPSNH-SAONIDTGSA-N
• XLogP: 3.21
• TPSA: 266.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.99
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]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-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]acetyl]amino]-4-methylpentanoyl]-N-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 10234824) is (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]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-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]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-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]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](N)Cc1ccc(O)cc1)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-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]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 ZDGZPDLFNXPSNH-SAONIDTGSA-N. The full InChI is InChI=1S/C44H55N7O8.C2HF3O2/c1-4-10-34(50-41(56)32(45)24-27-16-18-28(52)19-17-27)42(57)48-25-37(53)49-35(23-26(2)3)44(59)51-22-8-15-36(51)43(58)47-21-9-20-46-33-14-7-13-31-38(33)40(55)30-12-6-5-11-29(30)39(31)54;3-2(4,5)1(6)7/h5-7,11-14,16-19,26,32,34-36,46,52H,4,8-10,15,20-25,45H2,1-3H3,(H,47,58)(H,48,57)(H,49,53)(H,50,56);(H,6,7)/t32-,34-,35-,36-;/m0./s1.

What are the key properties of (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]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-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]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 923.99 g/mol, XLogP of 3.21, 19 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]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 10234824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).