benzyl N-[(4R)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-4,5,7-trimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)-5-oxohexyl]carbamate

C48H68N4O6S — CID 58143631

About benzyl N-[(4R)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-4,5,7-trimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)-5-oxohexyl]carbamate

benzyl N-[(4R)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-4,5,7-trimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)-5-oxohexyl]carbamate (PubChem CID 58143631) has the molecular formula C48H68N4O6S and a molecular weight of 829.16 g/mol. Its IUPAC name is benzyl N-[(4R)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-4,5,7-trimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)-5-oxohexyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(4R)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-4,5,7-trimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)-5-oxohexyl]carbamate
• PubChem CID: 58143631
• Molecular Formula: C48H68N4O6S
• Molecular Weight: 829.16 g/mol
• Exact Mass: 828.49
• IUPAC Name: benzyl N-[(4R)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-4,5,7-trimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)-5-oxohexyl]carbamate
• SMILES: C/C(=C\[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)C[C@H](C(=O)N[C@H](CCCNC(=O)OCc1ccccc1)C(=O)CC1=NCCC(C)S1)C(C)C)[C@@H](C)CC(C)C
• InChI: InChI=1S/C48H68N4O6S/c1-32(2)26-34(5)35(6)27-39(28-37-16-10-8-11-17-37)47(56)52-25-15-21-42(52)44(54)29-40(33(3)4)46(55)51-41(43(53)30-45-49-24-22-36(7)59-45)20-14-23-50-48(57)58-31-38-18-12-9-13-19-38/h8-13,16-19,27,32-34,36,39-42H,14-15,20-26,28-31H2,1-7H3,(H,50,57)(H,51,55)/b35-27+/t34-,36?,39+,40-,41+,42-/m0/s1
• InChIKey: FAXJSSFMMXKMTF-JXZAPXCMSA-N
• XLogP: 8.77
• TPSA: 134.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.16
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4R)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-4,5,7-trimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)-5-oxohexyl]carbamate?

The IUPAC name of benzyl N-[(4R)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-4,5,7-trimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)-5-oxohexyl]carbamate (CID 58143631) is benzyl N-[(4R)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-4,5,7-trimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)-5-oxohexyl]carbamate.

What is the SMILES notation for benzyl N-[(4R)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-4,5,7-trimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)-5-oxohexyl]carbamate?

The canonical SMILES for benzyl N-[(4R)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-4,5,7-trimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)-5-oxohexyl]carbamate is C/C(=C\[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)C[C@H](C(=O)N[C@H](CCCNC(=O)OCc1ccccc1)C(=O)CC1=NCCC(C)S1)C(C)C)[C@@H](C)CC(C)C.

What is the InChIKey of benzyl N-[(4R)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-4,5,7-trimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)-5-oxohexyl]carbamate?

The InChIKey is FAXJSSFMMXKMTF-JXZAPXCMSA-N. The full InChI is InChI=1S/C48H68N4O6S/c1-32(2)26-34(5)35(6)27-39(28-37-16-10-8-11-17-37)47(56)52-25-15-21-42(52)44(54)29-40(33(3)4)46(55)51-41(43(53)30-45-49-24-22-36(7)59-45)20-14-23-50-48(57)58-31-38-18-12-9-13-19-38/h8-13,16-19,27,32-34,36,39-42H,14-15,20-26,28-31H2,1-7H3,(H,50,57)(H,51,55)/b35-27+/t34-,36?,39+,40-,41+,42-/m0/s1.

What are the key properties of benzyl N-[(4R)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-4,5,7-trimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)-5-oxohexyl]carbamate?

benzyl N-[(4R)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-4,5,7-trimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)-5-oxohexyl]carbamate has a molecular weight of 829.16 g/mol, XLogP of 8.77, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(4R)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-4,5,7-trimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-6-(6-methyl-5,6-dihydro-4H-1,3-thiazin-2-yl)-5-oxohexyl]carbamate is sourced from PubChem (CID 58143631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).