benzyl (3R)-3-[[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate

C41H58N8O8 — CID 59178394

About benzyl (3R)-3-[[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (3R)-3-[[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59178394) has the molecular formula C41H58N8O8 and a molecular weight of 790.96 g/mol. Its IUPAC name is benzyl (3R)-3-[[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (3R)-3-[[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 59178394
• Molecular Formula: C41H58N8O8
• Molecular Weight: 790.96 g/mol
• Exact Mass: 790.44
• IUPAC Name: benzyl (3R)-3-[[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CCC[C@H](NC(=O)C1CN(C(=O)OCc2ccccc2)C[C@@H]1NC(=O)C(NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1
• InChI: InChI=1S/C41H58N8O8/c1-5-12-29(33(50)38(54)44-27-17-18-27)45-35(51)28-22-49(40(56)57-24-25-13-8-6-9-14-25)23-31(28)46-39(55)34(41(2,3)4)48-37(53)32(26-15-10-7-11-16-26)47-36(52)30-21-42-19-20-43-30/h6,8-9,13-14,19-21,26-29,31-34,50H,5,7,10-12,15-18,22-24H2,1-4H3,(H,44,54)(H,45,51)(H,46,55)(H,47,52)(H,48,53)/t28?,29-,31-,32-,33?,34?/m0/s1
• InChIKey: LCJKRBUOAKESAF-QIKDECKJSA-N
• XLogP: 2.36
• TPSA: 221.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.96
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (3R)-3-[[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 59178394) is benzyl (3R)-3-[[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (3R)-3-[[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (3R)-3-[[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate is CCC[C@H](NC(=O)C1CN(C(=O)OCc2ccccc2)C[C@@H]1NC(=O)C(NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(O)C(=O)NC1CC1.

What is the InChIKey of benzyl (3R)-3-[[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is LCJKRBUOAKESAF-QIKDECKJSA-N. The full InChI is InChI=1S/C41H58N8O8/c1-5-12-29(33(50)38(54)44-27-17-18-27)45-35(51)28-22-49(40(56)57-24-25-13-8-6-9-14-25)23-31(28)46-39(55)34(41(2,3)4)48-37(53)32(26-15-10-7-11-16-26)47-36(52)30-21-42-19-20-43-30/h6,8-9,13-14,19-21,26-29,31-34,50H,5,7,10-12,15-18,22-24H2,1-4H3,(H,44,54)(H,45,51)(H,46,55)(H,47,52)(H,48,53)/t28?,29-,31-,32-,33?,34?/m0/s1.

What are the key properties of benzyl (3R)-3-[[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate?

benzyl (3R)-3-[[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 790.96 g/mol, XLogP of 2.36, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3R)-3-[[2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]amino]-4-[[(3S)-1-(cyclopropylamino)-2-hydroxy-1-oxohexan-3-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59178394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).