(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)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide

C47H71N11O9 — CID 87495789

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)-4-methyl-1-oxopentan-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)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide (PubChem CID 87495789) has the molecular formula C47H71N11O9 and a molecular weight of 934.15 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-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-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)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide
• PubChem CID: 87495789
• Molecular Formula: C47H71N11O9
• Molecular Weight: 934.15 g/mol
• Exact Mass: 933.54
• 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)-4-methyl-1-oxopentan-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](CC(C)C)C(=O)N(C)C
• InChI: InChI=1S/C47H71N11O9/c1-9-16-32(38(60)43(64)50-25-36(59)52-33(23-28(2)3)45(66)57(7)8)53-40(61)31-26-58(46(67)51-30-19-14-11-15-20-30)27-35(31)54-44(65)39(47(4,5)6)56-42(63)37(29-17-12-10-13-18-29)55-41(62)34-24-48-21-22-49-34/h11,14-15,19-22,24,28-29,31-33,35,37-39,60H,9-10,12-13,16-18,23,25-27H2,1-8H3,(H,50,64)(H,51,67)(H,52,59)(H,53,61)(H,54,65)(H,55,62)(H,56,63)/t31-,32+,33+,35+,37+,38?,39-/m1/s1
• InChIKey: FPQAFGBRAMRWAO-VUKDBIAJSA-N
• XLogP: 1.72
• TPSA: 273.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.15
LogP ≤ 5	1.72
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)-4-methyl-1-oxopentan-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)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide (CID 87495789) 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)-4-methyl-1-oxopentan-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)-4-methyl-1-oxopentan-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)-4-methyl-1-oxopentan-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](CC(C)C)C(=O)N(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)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide?

The InChIKey is FPQAFGBRAMRWAO-VUKDBIAJSA-N. The full InChI is InChI=1S/C47H71N11O9/c1-9-16-32(38(60)43(64)50-25-36(59)52-33(23-28(2)3)45(66)57(7)8)53-40(61)31-26-58(46(67)51-30-19-14-11-15-20-30)27-35(31)54-44(65)39(47(4,5)6)56-42(63)37(29-17-12-10-13-18-29)55-41(62)34-24-48-21-22-49-34/h11,14-15,19-22,24,28-29,31-33,35,37-39,60H,9-10,12-13,16-18,23,25-27H2,1-8H3,(H,50,64)(H,51,67)(H,52,59)(H,53,61)(H,54,65)(H,55,62)(H,56,63)/t31-,32+,33+,35+,37+,38?,39-/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)-4-methyl-1-oxopentan-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)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide has a molecular weight of 934.15 g/mol, XLogP of 1.72, 20 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)-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 87495789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).