[4-[[2-[[2-[[2-[[2-[6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;pentane

C43H62N6O10S — CID 177324400

About [4-[[2-[[2-[[2-[[2-[6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;pentane

[4-[[2-[[2-[[2-[[2-[6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;pentane (PubChem CID 177324400) has the molecular formula C43H62N6O10S and a molecular weight of 855.07 g/mol. Its IUPAC name is [4-[[2-[[2-[[2-[[2-[6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;pentane.

Molecular Properties

• Compound Name: [4-[[2-[[2-[[2-[[2-[6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;pentane
• PubChem CID: 177324400
• Molecular Formula: C43H62N6O10S
• Molecular Weight: 855.07 g/mol
• Exact Mass: 854.42
• IUPAC Name: [4-[[2-[[2-[[2-[[2-[6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;pentane
• SMILES: CCC(CC)SC1CC(=O)N(CCCCCC(=O)NCC(=O)NCC(=O)NC(Cc2ccccc2)C(=O)NCC(=O)Nc2ccc(COC(=O)O)cc2)C1=O.CCCCC
• InChI: InChI=1S/C38H50N6O10S.C5H12/c1-3-28(4-2)55-30-20-35(49)44(37(30)51)18-10-6-9-13-31(45)39-21-32(46)40-22-34(48)43-29(19-25-11-7-5-8-12-25)36(50)41-23-33(47)42-27-16-14-26(15-17-27)24-54-38(52)53;1-3-5-4-2/h5,7-8,11-12,14-17,28-30H,3-4,6,9-10,13,18-24H2,1-2H3,(H,39,45)(H,40,46)(H,41,50)(H,42,47)(H,43,48)(H,52,53);3-5H2,1-2H3
• InChIKey: IWMFYTQJIUTWGO-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 229.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.07
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-[[2-[[2-[[2-[6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;pentane?

The IUPAC name of [4-[[2-[[2-[[2-[[2-[6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;pentane (CID 177324400) is [4-[[2-[[2-[[2-[[2-[6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;pentane.

What is the SMILES notation for [4-[[2-[[2-[[2-[[2-[6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;pentane?

The canonical SMILES for [4-[[2-[[2-[[2-[[2-[6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;pentane is CCC(CC)SC1CC(=O)N(CCCCCC(=O)NCC(=O)NCC(=O)NC(Cc2ccccc2)C(=O)NCC(=O)Nc2ccc(COC(=O)O)cc2)C1=O.CCCCC.

What is the InChIKey of [4-[[2-[[2-[[2-[[2-[6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;pentane?

The InChIKey is IWMFYTQJIUTWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N6O10S.C5H12/c1-3-28(4-2)55-30-20-35(49)44(37(30)51)18-10-6-9-13-31(45)39-21-32(46)40-22-34(48)43-29(19-25-11-7-5-8-12-25)36(50)41-23-33(47)42-27-16-14-26(15-17-27)24-54-38(52)53;1-3-5-4-2/h5,7-8,11-12,14-17,28-30H,3-4,6,9-10,13,18-24H2,1-2H3,(H,39,45)(H,40,46)(H,41,50)(H,42,47)(H,43,48)(H,52,53);3-5H2,1-2H3.

What are the key properties of [4-[[2-[[2-[[2-[[2-[6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;pentane?

[4-[[2-[[2-[[2-[[2-[6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;pentane has a molecular weight of 855.07 g/mol, XLogP of 4.70, 25 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[[2-[[2-[6-(2,5-dioxo-3-pentan-3-ylsulfanylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;pentane is sourced from PubChem (CID 177324400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).