[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate

C31H46N6O8S — CID 176995726

About [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate

[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate (PubChem CID 176995726) has the molecular formula C31H46N6O8S and a molecular weight of 662.81 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
• PubChem CID: 176995726
• Molecular Formula: C31H46N6O8S
• Molecular Weight: 662.81 g/mol
• Exact Mass: 662.31
• IUPAC Name: [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
• SMILES: CSC1CC(=O)N(CCCCCC(=O)N[C@H](C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(COC(C)=O)cc2)C(C)C)C1=O
• InChI: InChI=1S/C31H46N6O8S/c1-19(2)27(36-25(39)10-6-5-7-16-37-26(40)17-24(46-4)30(37)43)29(42)35-23(9-8-15-33-31(32)44)28(41)34-22-13-11-21(12-14-22)18-45-20(3)38/h11-14,19,23-24,27H,5-10,15-18H2,1-4H3,(H,34,41)(H,35,42)(H,36,39)(H3,32,33,44)/t23?,24?,27-/m0/s1
• InChIKey: GSSDBTGLJVTAJB-CXTIUDGFSA-N
• XLogP: 1.81
• TPSA: 206.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.81
LogP ≤ 5	1.81
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-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate?

The IUPAC name of [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate (CID 176995726) is [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate.

What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate?

The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate is CSC1CC(=O)N(CCCCCC(=O)N[C@H](C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(COC(C)=O)cc2)C(C)C)C1=O.

What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate?

The InChIKey is GSSDBTGLJVTAJB-CXTIUDGFSA-N. The full InChI is InChI=1S/C31H46N6O8S/c1-19(2)27(36-25(39)10-6-5-7-16-37-26(40)17-24(46-4)30(37)43)29(42)35-23(9-8-15-33-31(32)44)28(41)34-22-13-11-21(12-14-22)18-45-20(3)38/h11-14,19,23-24,27H,5-10,15-18H2,1-4H3,(H,34,41)(H,35,42)(H,36,39)(H3,32,33,44)/t23?,24?,27-/m0/s1.

What are the key properties of [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate?

[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate has a molecular weight of 662.81 g/mol, XLogP of 1.81, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 176995726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).