(3R,4R)-3-N-[(3S)-1-[[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-[[(2S)-3-methyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-phenylpyrrolidine-1,3-dicarboxamide

C40H57N11O9 — CID 70293850

About (3R,4R)-3-N-[(3S)-1-[[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-[[(2S)-3-methyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-phenylpyrrolidine-1,3-dicarboxamide

(3R,4R)-3-N-[(3S)-1-[[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-[[(2S)-3-methyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-phenylpyrrolidine-1,3-dicarboxamide (PubChem CID 70293850) has the molecular formula C40H57N11O9 and a molecular weight of 835.96 g/mol. Its IUPAC name is (3R,4R)-3-N-[(3S)-1-[[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-[[(2S)-3-methyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-phenylpyrrolidine-1,3-dicarboxamide.

Molecular Properties

• Compound Name: (3R,4R)-3-N-[(3S)-1-[[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-[[(2S)-3-methyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-phenylpyrrolidine-1,3-dicarboxamide
• PubChem CID: 70293850
• Molecular Formula: C40H57N11O9
• Molecular Weight: 835.96 g/mol
• Exact Mass: 835.43
• IUPAC Name: (3R,4R)-3-N-[(3S)-1-[[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-[[(2S)-3-methyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-phenylpyrrolidine-1,3-dicarboxamide
• SMILES: CCC[C@H](NC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)C[C@@H]1NC(=O)[C@@H](NC(=O)CNC(=O)c1cnccn1)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)C(C)(C)C
• InChI: InChI=1S/C40H57N11O9/c1-9-13-26(32(54)37(58)44-20-30(53)49-33(40(4,5)6)38(59)50(7)8)46-34(55)25-21-51(39(60)45-24-14-11-10-12-15-24)22-28(25)47-36(57)31(23(2)3)48-29(52)19-43-35(56)27-18-41-16-17-42-27/h10-12,14-18,23,25-26,28,31,33H,9,13,19-22H2,1-8H3,(H,43,56)(H,44,58)(H,45,60)(H,46,55)(H,47,57)(H,48,52)(H,49,53)/t25-,26+,28+,31+,33-/m1/s1
• InChIKey: VGYPLPVLUDEJGD-UNLHWYFISA-N
• XLogP: -0.41
• TPSA: 270.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	835.96
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-N-[(3S)-1-[[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-[[(2S)-3-methyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-phenylpyrrolidine-1,3-dicarboxamide?

The IUPAC name of (3R,4R)-3-N-[(3S)-1-[[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-[[(2S)-3-methyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-phenylpyrrolidine-1,3-dicarboxamide (CID 70293850) is (3R,4R)-3-N-[(3S)-1-[[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-[[(2S)-3-methyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-phenylpyrrolidine-1,3-dicarboxamide.

What is the SMILES notation for (3R,4R)-3-N-[(3S)-1-[[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-[[(2S)-3-methyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-phenylpyrrolidine-1,3-dicarboxamide?

The canonical SMILES for (3R,4R)-3-N-[(3S)-1-[[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-[[(2S)-3-methyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-phenylpyrrolidine-1,3-dicarboxamide is CCC[C@H](NC(=O)[C@@H]1CN(C(=O)Nc2ccccc2)C[C@@H]1NC(=O)[C@@H](NC(=O)CNC(=O)c1cnccn1)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)C(C)(C)C.

What is the InChIKey of (3R,4R)-3-N-[(3S)-1-[[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-[[(2S)-3-methyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-phenylpyrrolidine-1,3-dicarboxamide?

The InChIKey is VGYPLPVLUDEJGD-UNLHWYFISA-N. The full InChI is InChI=1S/C40H57N11O9/c1-9-13-26(32(54)37(58)44-20-30(53)49-33(40(4,5)6)38(59)50(7)8)46-34(55)25-21-51(39(60)45-24-14-11-10-12-15-24)22-28(25)47-36(57)31(23(2)3)48-29(52)19-43-35(56)27-18-41-16-17-42-27/h10-12,14-18,23,25-26,28,31,33H,9,13,19-22H2,1-8H3,(H,43,56)(H,44,58)(H,45,60)(H,46,55)(H,47,57)(H,48,52)(H,49,53)/t25-,26+,28+,31+,33-/m1/s1.

What are the key properties of (3R,4R)-3-N-[(3S)-1-[[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-[[(2S)-3-methyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-phenylpyrrolidine-1,3-dicarboxamide?

(3R,4R)-3-N-[(3S)-1-[[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-[[(2S)-3-methyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-phenylpyrrolidine-1,3-dicarboxamide has a molecular weight of 835.96 g/mol, XLogP of -0.41, 18 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-3-N-[(3S)-1-[[2-[[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-4-[[(2S)-3-methyl-2-[[2-(pyrazine-2-carbonylamino)acetyl]amino]butanoyl]amino]-1-N-phenylpyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 70293850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).