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

C50H69N11O10 — CID 87494188

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)-2-(dimethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]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-[[(1S)-2-(dimethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide (PubChem CID 87494188) has the molecular formula C50H69N11O10 and a molecular weight of 984.17 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)-2-(dimethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]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-[[(1S)-2-(dimethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide
• PubChem CID: 87494188
• Molecular Formula: C50H69N11O10
• Molecular Weight: 984.17 g/mol
• Exact Mass: 983.52
• 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)-2-(dimethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]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)c1ccc(OC)cc1
• InChI: InChI=1S/C50H69N11O10/c1-8-15-35(41(63)46(67)53-27-38(62)57-40(48(69)60(5)6)31-20-22-33(71-7)23-21-31)55-43(64)34-28-61(49(70)54-32-18-13-10-14-19-32)29-37(34)56-47(68)42(50(2,3)4)59-45(66)39(30-16-11-9-12-17-30)58-44(65)36-26-51-24-25-52-36/h10,13-14,18-26,30,34-35,37,39-42,63H,8-9,11-12,15-17,27-29H2,1-7H3,(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,62)(H,58,65)(H,59,66)/t34-,35+,37+,39+,40+,41?,42-/m1/s1
• InChIKey: HOTMYVWOFCYUAK-QPSBRPQBSA-N
• XLogP: 2.05
• TPSA: 282.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.17
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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)-2-(dimethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]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-[[(1S)-2-(dimethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide (CID 87494188) 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)-2-(dimethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]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-[[(1S)-2-(dimethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]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-[[(1S)-2-(dimethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]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)c1ccc(OC)cc1.

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)-2-(dimethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide?

The InChIKey is HOTMYVWOFCYUAK-QPSBRPQBSA-N. The full InChI is InChI=1S/C50H69N11O10/c1-8-15-35(41(63)46(67)53-27-38(62)57-40(48(69)60(5)6)31-20-22-33(71-7)23-21-31)55-43(64)34-28-61(49(70)54-32-18-13-10-14-19-32)29-37(34)56-47(68)42(50(2,3)4)59-45(66)39(30-16-11-9-12-17-30)58-44(65)36-26-51-24-25-52-36/h10,13-14,18-26,30,34-35,37,39-42,63H,8-9,11-12,15-17,27-29H2,1-7H3,(H,53,67)(H,54,70)(H,55,64)(H,56,68)(H,57,62)(H,58,65)(H,59,66)/t34-,35+,37+,39+,40+,41?,42-/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)-2-(dimethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]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-[[(1S)-2-(dimethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide has a molecular weight of 984.17 g/mol, XLogP of 2.05, 20 rotatable bonds, 8 hydrogen bond donors, and 12 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)-2-(dimethylamino)-1-(4-methoxyphenyl)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-hydroxy-1-oxohexan-3-yl]-1-N-phenylpyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 87494188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).