[1-[1-[1-[1-[1-[1-[1-[1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] butanoate

C38H54N2O21S3 — CID 140945015

About [1-[1-[1-[1-[1-[1-[1-[1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] butanoate

[1-[1-[1-[1-[1-[1-[1-[1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] butanoate (PubChem CID 140945015) has the molecular formula C38H54N2O21S3 and a molecular weight of 971.04 g/mol. Its IUPAC name is [1-[1-[1-[1-[1-[1-[1-[1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] butanoate.

Molecular Properties

• Compound Name: [1-[1-[1-[1-[1-[1-[1-[1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] butanoate
• PubChem CID: 140945015
• Molecular Formula: C38H54N2O21S3
• Molecular Weight: 971.04 g/mol
• Exact Mass: 970.24
• IUPAC Name: [1-[1-[1-[1-[1-[1-[1-[1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] butanoate
• SMILES: CCCC(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)NS(=O)(=O)c1cc2c(s1)S(=O)(=O)[C@@H](C)C[C@@H]2NCC
• InChI: InChI=1S/C38H54N2O21S3/c1-12-14-28(41)54-19(5)31(43)56-21(7)33(45)58-23(9)35(47)60-25(11)37(49)61-24(10)36(48)59-22(8)34(46)57-20(6)32(44)55-18(4)30(42)40-64(52,53)29-16-26-27(39-13-2)15-17(3)63(50,51)38(26)62-29/h16-25,27,39H,12-15H2,1-11H3,(H,40,42)/t17-,18?,19?,20?,21?,22?,23?,24?,25?,27-/m0/s1
• InChIKey: LMBSNVDNECOPKY-KWUVJAHFSA-N
• XLogP: 1.02
• TPSA: 319.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.04
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[1-[1-[1-[1-[1-[1-[1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] butanoate?

The IUPAC name of [1-[1-[1-[1-[1-[1-[1-[1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] butanoate (CID 140945015) is [1-[1-[1-[1-[1-[1-[1-[1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] butanoate.

What is the SMILES notation for [1-[1-[1-[1-[1-[1-[1-[1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] butanoate?

The canonical SMILES for [1-[1-[1-[1-[1-[1-[1-[1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] butanoate is CCCC(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)NS(=O)(=O)c1cc2c(s1)S(=O)(=O)[C@@H](C)C[C@@H]2NCC.

What is the InChIKey of [1-[1-[1-[1-[1-[1-[1-[1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] butanoate?

The InChIKey is LMBSNVDNECOPKY-KWUVJAHFSA-N. The full InChI is InChI=1S/C38H54N2O21S3/c1-12-14-28(41)54-19(5)31(43)56-21(7)33(45)58-23(9)35(47)60-25(11)37(49)61-24(10)36(48)59-22(8)34(46)57-20(6)32(44)55-18(4)30(42)40-64(52,53)29-16-26-27(39-13-2)15-17(3)63(50,51)38(26)62-29/h16-25,27,39H,12-15H2,1-11H3,(H,40,42)/t17-,18?,19?,20?,21?,22?,23?,24?,25?,27-/m0/s1.

What are the key properties of [1-[1-[1-[1-[1-[1-[1-[1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] butanoate?

[1-[1-[1-[1-[1-[1-[1-[1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] butanoate has a molecular weight of 971.04 g/mol, XLogP of 1.02, 22 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[1-[1-[1-[1-[1-[1-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylamino]-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] butanoate is sourced from PubChem (CID 140945015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).