3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(4S)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-7-methyl-5-oxooctyl]carbamate

C50H73N3O8 — CID 158612250

About 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(4S)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-7-methyl-5-oxooctyl]carbamate

3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(4S)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-7-methyl-5-oxooctyl]carbamate (PubChem CID 158612250) has the molecular formula C50H73N3O8 and a molecular weight of 844.15 g/mol. Its IUPAC name is 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(4S)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-7-methyl-5-oxooctyl]carbamate.

Molecular Properties

• Compound Name: 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(4S)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-7-methyl-5-oxooctyl]carbamate
• PubChem CID: 158612250
• Molecular Formula: C50H73N3O8
• Molecular Weight: 844.15 g/mol
• Exact Mass: 843.54
• IUPAC Name: 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(4S)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-7-methyl-5-oxooctyl]carbamate
• SMILES: CC1=C(C)C(=O)C(CCCOC(=O)NCCC[C@H](NC(=O)[C@@H](CC(=O)[C@@H]2CCCN2C(=O)[C@H](/C=C/[C@@H](C)CC(C)C)Cc2ccccc2)C(C)C)C(=O)CC(C)C)=C(C)C1=O
• InChI: InChI=1S/C50H73N3O8/c1-31(2)27-34(7)22-23-39(29-38-17-12-11-13-18-38)49(59)53-25-15-21-43(53)45(55)30-41(33(5)6)48(58)52-42(44(54)28-32(3)4)20-14-24-51-50(60)61-26-16-19-40-37(10)46(56)35(8)36(9)47(40)57/h11-13,17-18,22-23,31-34,39,41-43H,14-16,19-21,24-30H2,1-10H3,(H,51,60)(H,52,58)/b23-22+/t34-,39-,41+,42+,43+/m1/s1
• InChIKey: UVFGRVVKEQAKLQ-LBKXEIRFSA-N
• XLogP: 8.50
• TPSA: 156.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.15
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(4S)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-7-methyl-5-oxooctyl]carbamate?

The IUPAC name of 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(4S)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-7-methyl-5-oxooctyl]carbamate (CID 158612250) is 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(4S)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-7-methyl-5-oxooctyl]carbamate.

What is the SMILES notation for 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(4S)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-7-methyl-5-oxooctyl]carbamate?

The canonical SMILES for 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(4S)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-7-methyl-5-oxooctyl]carbamate is CC1=C(C)C(=O)C(CCCOC(=O)NCCC[C@H](NC(=O)[C@@H](CC(=O)[C@@H]2CCCN2C(=O)[C@H](/C=C/[C@@H](C)CC(C)C)Cc2ccccc2)C(C)C)C(=O)CC(C)C)=C(C)C1=O.

What is the InChIKey of 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(4S)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-7-methyl-5-oxooctyl]carbamate?

The InChIKey is UVFGRVVKEQAKLQ-LBKXEIRFSA-N. The full InChI is InChI=1S/C50H73N3O8/c1-31(2)27-34(7)22-23-39(29-38-17-12-11-13-18-38)49(59)53-25-15-21-43(53)45(55)30-41(33(5)6)48(58)52-42(44(54)28-32(3)4)20-14-24-51-50(60)61-26-16-19-40-37(10)46(56)35(8)36(9)47(40)57/h11-13,17-18,22-23,31-34,39,41-43H,14-16,19-21,24-30H2,1-10H3,(H,51,60)(H,52,58)/b23-22+/t34-,39-,41+,42+,43+/m1/s1.

What are the key properties of 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(4S)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-7-methyl-5-oxooctyl]carbamate?

3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(4S)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-7-methyl-5-oxooctyl]carbamate has a molecular weight of 844.15 g/mol, XLogP of 8.50, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propyl N-[(4S)-4-[[(2S)-4-[(2S)-1-[(E,2S,5S)-2-benzyl-5,7-dimethyloct-3-enoyl]pyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]-7-methyl-5-oxooctyl]carbamate is sourced from PubChem (CID 158612250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).