[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[7-(2-pentan-3-ylsulfanylpyrimidin-5-yl)hept-6-ynoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate;pentane

C40H61N7O7S — CID 177324434

About [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[7-(2-pentan-3-ylsulfanylpyrimidin-5-yl)hept-6-ynoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate;pentane

[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[7-(2-pentan-3-ylsulfanylpyrimidin-5-yl)hept-6-ynoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate;pentane (PubChem CID 177324434) has the molecular formula C40H61N7O7S and a molecular weight of 784.04 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[7-(2-pentan-3-ylsulfanylpyrimidin-5-yl)hept-6-ynoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate;pentane.

Molecular Properties

• Compound Name: [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[7-(2-pentan-3-ylsulfanylpyrimidin-5-yl)hept-6-ynoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate;pentane
• PubChem CID: 177324434
• Molecular Formula: C40H61N7O7S
• Molecular Weight: 784.04 g/mol
• Exact Mass: 783.44
• IUPAC Name: [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[7-(2-pentan-3-ylsulfanylpyrimidin-5-yl)hept-6-ynoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate;pentane
• SMILES: CCC(CC)Sc1ncc(C#CCCCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)O)cc2)C(C)C)cn1.CCCCC
• InChI: InChI=1S/C35H49N7O7S.C5H12/c1-5-27(6-2)50-34-38-20-25(21-39-34)12-9-7-8-10-14-29(43)42-30(23(3)4)32(45)41-28(13-11-19-37-33(36)46)31(44)40-26-17-15-24(16-18-26)22-49-35(47)48;1-3-5-4-2/h15-18,20-21,23,27-28,30H,5-8,10-11,13-14,19,22H2,1-4H3,(H,40,44)(H,41,45)(H,42,43)(H,47,48)(H3,36,37,46);3-5H2,1-2H3
• InChIKey: XLXBDJXTHBZLOC-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 214.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.04
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[7-(2-pentan-3-ylsulfanylpyrimidin-5-yl)hept-6-ynoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate;pentane?

The IUPAC name of [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[7-(2-pentan-3-ylsulfanylpyrimidin-5-yl)hept-6-ynoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate;pentane (CID 177324434) is [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[7-(2-pentan-3-ylsulfanylpyrimidin-5-yl)hept-6-ynoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate;pentane.

What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[7-(2-pentan-3-ylsulfanylpyrimidin-5-yl)hept-6-ynoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate;pentane?

The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[7-(2-pentan-3-ylsulfanylpyrimidin-5-yl)hept-6-ynoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate;pentane is CCC(CC)Sc1ncc(C#CCCCCC(=O)NC(C(=O)NC(CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)O)cc2)C(C)C)cn1.CCCCC.

What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[7-(2-pentan-3-ylsulfanylpyrimidin-5-yl)hept-6-ynoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate;pentane?

The InChIKey is XLXBDJXTHBZLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N7O7S.C5H12/c1-5-27(6-2)50-34-38-20-25(21-39-34)12-9-7-8-10-14-29(43)42-30(23(3)4)32(45)41-28(13-11-19-37-33(36)46)31(44)40-26-17-15-24(16-18-26)22-49-35(47)48;1-3-5-4-2/h15-18,20-21,23,27-28,30H,5-8,10-11,13-14,19,22H2,1-4H3,(H,40,44)(H,41,45)(H,42,43)(H,47,48)(H3,36,37,46);3-5H2,1-2H3.

What are the key properties of [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[7-(2-pentan-3-ylsulfanylpyrimidin-5-yl)hept-6-ynoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate;pentane?

[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[7-(2-pentan-3-ylsulfanylpyrimidin-5-yl)hept-6-ynoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate;pentane has a molecular weight of 784.04 g/mol, XLogP of 6.77, 22 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(carbamoylamino)-2-[[3-methyl-2-[7-(2-pentan-3-ylsulfanylpyrimidin-5-yl)hept-6-ynoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl hydrogen carbonate;pentane is sourced from PubChem (CID 177324434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).