[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate

C32H48N6O8S — CID 158907316

About [4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate

[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate (PubChem CID 158907316) has the molecular formula C32H48N6O8S and a molecular weight of 676.84 g/mol. Its IUPAC name is [4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
• PubChem CID: 158907316
• Molecular Formula: C32H48N6O8S
• Molecular Weight: 676.84 g/mol
• Exact Mass: 676.33
• IUPAC Name: [4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
• SMILES: CNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCN2C(=O)CC(SC)C2=O)C(C)C)cc1
• InChI: InChI=1S/C32H48N6O8S/c1-20(2)28(37-26(40)10-6-5-7-16-38-27(41)18-25(47-4)30(38)43)24(39)17-22(9-8-15-35-31(33)44)29(42)36-23-13-11-21(12-14-23)19-46-32(45)34-3/h11-14,20,22,25,28H,5-10,15-19H2,1-4H3,(H,34,45)(H,36,42)(H,37,40)(H3,33,35,44)
• InChIKey: FJQOUPDELMGBOU-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 206.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.84
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate?

The IUPAC name of [4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate (CID 158907316) is [4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate.

What is the SMILES notation for [4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate?

The canonical SMILES for [4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate is CNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCN2C(=O)CC(SC)C2=O)C(C)C)cc1.

What is the InChIKey of [4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate?

The InChIKey is FJQOUPDELMGBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N6O8S/c1-20(2)28(37-26(40)10-6-5-7-16-38-27(41)18-25(47-4)30(38)43)24(39)17-22(9-8-15-35-31(33)44)29(42)36-23-13-11-21(12-14-23)19-46-32(45)34-3/h11-14,20,22,25,28H,5-10,15-19H2,1-4H3,(H,34,45)(H,36,42)(H,37,40)(H3,33,35,44).

What are the key properties of [4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate?

[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate has a molecular weight of 676.84 g/mol, XLogP of 2.70, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate is sourced from PubChem (CID 158907316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).