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

C47H65F3N10O10 — CID 44554697

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

N-[(1S)-1-cyclohexyl-2-[[(2S)-3-cyclohexyl-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44554697) has the molecular formula C47H65F3N10O10 and a molecular weight of 987.09 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[[(2S)-3-cyclohexyl-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-3-cyclohexyl-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 44554697
• Molecular Formula: C47H65F3N10O10
• Molecular Weight: 987.09 g/mol
• Exact Mass: 986.48
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[[(2S)-3-cyclohexyl-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CCC[C@H](NC(=O)[C@@H]1CNC[C@@H]1NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)c1cnccn1)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/C45H64N10O8.C2HF3O2/c1-4-14-32(39(57)44(62)49-27-36(56)53-38(45(63)55(2)3)30-19-12-7-13-20-30)50-40(58)31-24-47-25-34(31)52-41(59)33(23-28-15-8-5-9-16-28)51-43(61)37(29-17-10-6-11-18-29)54-42(60)35-26-46-21-22-48-35;3-2(4,5)1(6)7/h7,12-13,19-22,26,28-29,31-34,37-38,47H,4-6,8-11,14-18,23-25,27H2,1-3H3,(H,49,62)(H,50,58)(H,51,61)(H,52,59)(H,53,56)(H,54,60);(H,6,7)/t31-,32+,33+,34+,37+,38+;/m1./s1
• InChIKey: DDPQWPHBSNLUKM-XVAGVMBZSA-N
• XLogP: 1.86
• TPSA: 287.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.09
LogP ≤ 5	1.86
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-[[(2S)-3-cyclohexyl-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[[(2S)-3-cyclohexyl-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 44554697) is N-[(1S)-1-cyclohexyl-2-[[(2S)-3-cyclohexyl-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[[(2S)-3-cyclohexyl-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is CCC[C@H](NC(=O)[C@@H]1CNC[C@@H]1NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)c1cnccn1)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-[[(2S)-3-cyclohexyl-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is DDPQWPHBSNLUKM-XVAGVMBZSA-N. The full InChI is InChI=1S/C45H64N10O8.C2HF3O2/c1-4-14-32(39(57)44(62)49-27-36(56)53-38(45(63)55(2)3)30-19-12-7-13-20-30)50-40(58)31-24-47-25-34(31)52-41(59)33(23-28-15-8-5-9-16-28)51-43(61)37(29-17-10-6-11-18-29)54-42(60)35-26-46-21-22-48-35;3-2(4,5)1(6)7/h7,12-13,19-22,26,28-29,31-34,37-38,47H,4-6,8-11,14-18,23-25,27H2,1-3H3,(H,49,62)(H,50,58)(H,51,61)(H,52,59)(H,53,56)(H,54,60);(H,6,7)/t31-,32+,33+,34+,37+,38+;/m1./s1.

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

N-[(1S)-1-cyclohexyl-2-[[(2S)-3-cyclohexyl-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 987.09 g/mol, XLogP of 1.86, 20 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-[[(2S)-3-cyclohexyl-1-[[(3R,4R)-4-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44554697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).