benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]carbamate;2,2,2-trifluoroacetic acid

C50H74F3N7O9 — CID 175708750

About benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]carbamate;2,2,2-trifluoroacetic acid

benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 175708750) has the molecular formula C50H74F3N7O9 and a molecular weight of 974.18 g/mol. Its IUPAC name is benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]carbamate;2,2,2-trifluoroacetic acid
• PubChem CID: 175708750
• Molecular Formula: C50H74F3N7O9
• Molecular Weight: 974.18 g/mol
• Exact Mass: 973.55
• IUPAC Name: benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]carbamate;2,2,2-trifluoroacetic acid
• SMILES: CC(C)C[C@H](N)/C=C/[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NC1CC(C)(C)N(O)C(C)(C)C1)C(C)C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C48H73N7O7.C2HF3O2/c1-32(2)27-37(49)24-23-36(28-34-17-11-9-12-18-34)45(59)54-26-16-22-40(54)43(57)53-41(33(3)4)44(58)52-39(21-15-25-50-46(60)62-31-35-19-13-10-14-20-35)42(56)51-38-29-47(5,6)55(61)48(7,8)30-38;3-2(4,5)1(6)7/h9-14,17-20,23-24,32-33,36-41,61H,15-16,21-22,25-31,49H2,1-8H3,(H,50,60)(H,51,56)(H,52,58)(H,53,57);(H,6,7)/b24-23+;/t36-,37-,39+,40+,41+;/m1./s1
• InChIKey: QITWASNSOALNTO-YJHNMFNPSA-N
• XLogP: 6.26
• TPSA: 232.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	974.18
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]carbamate;2,2,2-trifluoroacetic acid?

The IUPAC name of benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]carbamate;2,2,2-trifluoroacetic acid (CID 175708750) is benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]carbamate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]carbamate;2,2,2-trifluoroacetic acid?

The canonical SMILES for benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]carbamate;2,2,2-trifluoroacetic acid is CC(C)C[C@H](N)/C=C/[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NC1CC(C)(C)N(O)C(C)(C)C1)C(C)C.O=C(O)C(F)(F)F.

What is the InChIKey of benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]carbamate;2,2,2-trifluoroacetic acid?

The InChIKey is QITWASNSOALNTO-YJHNMFNPSA-N. The full InChI is InChI=1S/C48H73N7O7.C2HF3O2/c1-32(2)27-37(49)24-23-36(28-34-17-11-9-12-18-34)45(59)54-26-16-22-40(54)43(57)53-41(33(3)4)44(58)52-39(21-15-25-50-46(60)62-31-35-19-13-10-14-20-35)42(56)51-38-29-47(5,6)55(61)48(7,8)30-38;3-2(4,5)1(6)7/h9-14,17-20,23-24,32-33,36-41,61H,15-16,21-22,25-31,49H2,1-8H3,(H,50,60)(H,51,56)(H,52,58)(H,53,57);(H,6,7)/b24-23+;/t36-,37-,39+,40+,41+;/m1./s1.

What are the key properties of benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]carbamate;2,2,2-trifluoroacetic acid?

benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 974.18 g/mol, XLogP of 6.26, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(4S)-4-[[(2S)-2-[[(2S)-1-[(E,2S,5S)-5-amino-2-benzyl-7-methyloct-3-enoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-5-[(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-5-oxopentyl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175708750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).