benzyl N-[(4R)-4-[[(2S)-4-[(2S)-1-[(2S,5S)-2-benzyl-5,7-dimethyl-4-oxooctanoyl]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

C47H66N4O7S — CID 58143633

About benzyl N-[(4R)-4-[[(2S)-4-[(2S)-1-[(2S,5S)-2-benzyl-5,7-dimethyl-4-oxooctanoyl]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-[(2S,5S)-2-benzyl-5,7-dimethyl-4-oxooctanoyl]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 58143633) has the molecular formula C47H66N4O7S and a molecular weight of 831.13 g/mol. Its IUPAC name is benzyl N-[(4R)-4-[[(2S)-4-[(2S)-1-[(2S,5S)-2-benzyl-5,7-dimethyl-4-oxooctanoyl]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-[(2S,5S)-2-benzyl-5,7-dimethyl-4-oxooctanoyl]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: 58143633
• Molecular Formula: C47H66N4O7S
• Molecular Weight: 831.13 g/mol
• Exact Mass: 830.47
• IUPAC Name: benzyl N-[(4R)-4-[[(2S)-4-[(2S)-1-[(2S,5S)-2-benzyl-5,7-dimethyl-4-oxooctanoyl]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: CC(C)C[C@H](C)C(=O)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
• InChI: InChI=1S/C47H66N4O7S/c1-31(2)25-33(5)41(52)27-37(26-35-15-9-7-10-16-35)46(56)51-24-14-20-40(51)43(54)28-38(32(3)4)45(55)50-39(42(53)29-44-48-23-21-34(6)59-44)19-13-22-49-47(57)58-30-36-17-11-8-12-18-36/h7-12,15-18,31-34,37-40H,13-14,19-30H2,1-6H3,(H,49,57)(H,50,55)/t33-,34?,37-,38-,39+,40-/m0/s1
• InChIKey: LKXWVEYKERDHGQ-JZUDNDCYSA-N
• XLogP: 7.78
• TPSA: 151.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.13
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4R)-4-[[(2S)-4-[(2S)-1-[(2S,5S)-2-benzyl-5,7-dimethyl-4-oxooctanoyl]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-[(2S,5S)-2-benzyl-5,7-dimethyl-4-oxooctanoyl]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 58143633) is benzyl N-[(4R)-4-[[(2S)-4-[(2S)-1-[(2S,5S)-2-benzyl-5,7-dimethyl-4-oxooctanoyl]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-[(2S,5S)-2-benzyl-5,7-dimethyl-4-oxooctanoyl]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-[(2S,5S)-2-benzyl-5,7-dimethyl-4-oxooctanoyl]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 CC(C)C[C@H](C)C(=O)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.

What is the InChIKey of benzyl N-[(4R)-4-[[(2S)-4-[(2S)-1-[(2S,5S)-2-benzyl-5,7-dimethyl-4-oxooctanoyl]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 LKXWVEYKERDHGQ-JZUDNDCYSA-N. The full InChI is InChI=1S/C47H66N4O7S/c1-31(2)25-33(5)41(52)27-37(26-35-15-9-7-10-16-35)46(56)51-24-14-20-40(51)43(54)28-38(32(3)4)45(55)50-39(42(53)29-44-48-23-21-34(6)59-44)19-13-22-49-47(57)58-30-36-17-11-8-12-18-36/h7-12,15-18,31-34,37-40H,13-14,19-30H2,1-6H3,(H,49,57)(H,50,55)/t33-,34?,37-,38-,39+,40-/m0/s1.

What are the key properties of benzyl N-[(4R)-4-[[(2S)-4-[(2S)-1-[(2S,5S)-2-benzyl-5,7-dimethyl-4-oxooctanoyl]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-[(2S,5S)-2-benzyl-5,7-dimethyl-4-oxooctanoyl]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 831.13 g/mol, XLogP of 7.78, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(4R)-4-[[(2S)-4-[(2S)-1-[(2S,5S)-2-benzyl-5,7-dimethyl-4-oxooctanoyl]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 58143633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).