N-[(1S)-1-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C46H63F3N10O10 — CID 87496041

About N-[(1S)-1-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(1S)-1-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87496041) has the molecular formula C46H63F3N10O10 and a molecular weight of 973.06 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87496041
• Molecular Formula: C46H63F3N10O10
• Molecular Weight: 973.06 g/mol
• Exact Mass: 972.47
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCCC(NC(=O)[C@@H]1CNC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C44H62N10O8.C2HF3O2/c1-4-14-31(38(56)43(61)48-26-34(55)51-37(44(62)54(2)3)29-19-12-7-13-20-29)49-39(57)30-23-46-24-32(30)50-41(59)35(27-15-8-5-9-16-27)53-42(60)36(28-17-10-6-11-18-28)52-40(58)33-25-45-21-22-47-33;3-2(4,5)1(6)7/h7,12-13,19-22,25,27-28,30-32,35-37,46H,4-6,8-11,14-18,23-24,26H2,1-3H3,(H,48,61)(H,49,57)(H,50,59)(H,51,55)(H,52,58)(H,53,60);(H,6,7)/t30-,31?,32+,35+,36+,37+;/m1./s1
• InChIKey: FMMWOJPVRTUQJN-NJMDOXHLSA-N
• XLogP: 1.47
• TPSA: 287.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.06
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 87496041) is N-[(1S)-1-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is CCCC(NC(=O)[C@@H]1CNC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is FMMWOJPVRTUQJN-NJMDOXHLSA-N. The full InChI is InChI=1S/C44H62N10O8.C2HF3O2/c1-4-14-31(38(56)43(61)48-26-34(55)51-37(44(62)54(2)3)29-19-12-7-13-20-29)49-39(57)30-23-46-24-32(30)50-41(59)35(27-15-8-5-9-16-27)53-42(60)36(28-17-10-6-11-18-28)52-40(58)33-25-45-21-22-47-33;3-2(4,5)1(6)7/h7,12-13,19-22,25,27-28,30-32,35-37,46H,4-6,8-11,14-18,23-24,26H2,1-3H3,(H,48,61)(H,49,57)(H,50,59)(H,51,55)(H,52,58)(H,53,60);(H,6,7)/t30-,31?,32+,35+,36+,37+;/m1./s1.

What are the key properties of N-[(1S)-1-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[(1S)-1-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 973.06 g/mol, XLogP of 1.47, 19 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[[(1S)-1-cyclohexyl-2-[[(3R,4R)-4-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87496041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).