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

C46H69N11O9 — CID 87495792

About (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-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-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide (PubChem CID 87495792) has the molecular formula C46H69N11O9 and a molecular weight of 920.13 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-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-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-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide
• PubChem CID: 87495792
• Molecular Formula: C46H69N11O9
• Molecular Weight: 920.13 g/mol
• Exact Mass: 919.53
• 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-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-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)C(C)C
• InChI: InChI=1S/C46H69N11O9/c1-9-16-31(37(59)42(63)49-24-34(58)53-35(27(2)3)44(65)56(7)8)51-39(60)30-25-57(45(66)50-29-19-14-11-15-20-29)26-33(30)52-43(64)38(46(4,5)6)55-41(62)36(28-17-12-10-13-18-28)54-40(61)32-23-47-21-22-48-32/h11,14-15,19-23,27-28,30-31,33,35-38,59H,9-10,12-13,16-18,24-26H2,1-8H3,(H,49,63)(H,50,66)(H,51,60)(H,52,64)(H,53,58)(H,54,61)(H,55,62)/t30-,31+,33+,35+,36+,37?,38-/m1/s1
• InChIKey: AIAXQDJFOHCLTB-IGTNHCFVSA-N
• XLogP: 1.33
• TPSA: 273.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.13
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

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-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-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-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide (CID 87495792) is (3R,4R)-4-[[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-3-N-[(3S)-1-[[2-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-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-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-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-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-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)C(C)C.

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-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide?

The InChIKey is AIAXQDJFOHCLTB-IGTNHCFVSA-N. The full InChI is InChI=1S/C46H69N11O9/c1-9-16-31(37(59)42(63)49-24-34(58)53-35(27(2)3)44(65)56(7)8)51-39(60)30-25-57(45(66)50-29-19-14-11-15-20-29)26-33(30)52-43(64)38(46(4,5)6)55-41(62)36(28-17-12-10-13-18-28)54-40(61)32-23-47-21-22-48-32/h11,14-15,19-23,27-28,30-31,33,35-38,59H,9-10,12-13,16-18,24-26H2,1-8H3,(H,49,63)(H,50,66)(H,51,60)(H,52,64)(H,53,58)(H,54,61)(H,55,62)/t30-,31+,33+,35+,36+,37?,38-/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-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-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-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide has a molecular weight of 920.13 g/mol, XLogP of 1.33, 19 rotatable bonds, 8 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-[[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 87495792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).