(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(1S)-1-cyclopentyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide

C48H69N11O9 — CID 44555191

About (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(1S)-1-cyclopentyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide

(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(1S)-1-cyclopentyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide (PubChem CID 44555191) has the molecular formula C48H69N11O9 and a molecular weight of 944.15 g/mol. Its IUPAC name is (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(1S)-1-cyclopentyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide.

Molecular Properties

• Compound Name: (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(1S)-1-cyclopentyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide
• PubChem CID: 44555191
• Molecular Formula: C48H69N11O9
• Molecular Weight: 944.15 g/mol
• Exact Mass: 943.53
• IUPAC Name: (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(1S)-1-cyclopentyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-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)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)C1CCCC1
• InChI: InChI=1S/C48H69N11O9/c1-7-16-33(39(61)44(65)51-26-36(60)55-38(46(67)58(5)6)30-19-14-15-20-30)53-41(62)32-27-59(47(68)52-31-21-12-9-13-22-31)28-35(32)54-45(66)40(48(2,3)4)57-43(64)37(29-17-10-8-11-18-29)56-42(63)34-25-49-23-24-50-34/h9,12-13,21-25,29-30,32-33,35,37-38,40H,7-8,10-11,14-20,26-28H2,1-6H3,(H,51,65)(H,52,68)(H,53,62)(H,54,66)(H,55,60)(H,56,63)(H,57,64)/t32-,33+,35+,37+,38+,40-/m1/s1
• InChIKey: YGCMWTGENNVVAL-VINXOHEXSA-N
• XLogP: 2.07
• TPSA: 270.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.15
LogP ≤ 5	2.07
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)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(1S)-1-cyclopentyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide?

The IUPAC name of (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(1S)-1-cyclopentyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide (CID 44555191) is (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(1S)-1-cyclopentyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide.

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

The canonical SMILES for (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(1S)-1-cyclopentyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-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)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)C1CCCC1.

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

The InChIKey is YGCMWTGENNVVAL-VINXOHEXSA-N. The full InChI is InChI=1S/C48H69N11O9/c1-7-16-33(39(61)44(65)51-26-36(60)55-38(46(67)58(5)6)30-19-14-15-20-30)53-41(62)32-27-59(47(68)52-31-21-12-9-13-22-31)28-35(32)54-45(66)40(48(2,3)4)57-43(64)37(29-17-10-8-11-18-29)56-42(63)34-25-49-23-24-50-34/h9,12-13,21-25,29-30,32-33,35,37-38,40H,7-8,10-11,14-20,26-28H2,1-6H3,(H,51,65)(H,52,68)(H,53,62)(H,54,66)(H,55,60)(H,56,63)(H,57,64)/t32-,33+,35+,37+,38+,40-/m1/s1.

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

(3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(1S)-1-cyclopentyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide has a molecular weight of 944.15 g/mol, XLogP of 2.07, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(1S)-1-cyclopentyl-2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 44555191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).