[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate

C28H42N2O15S3 — CID 158139547

About [(2S)-1-[(2S)-1-[(2S)-1-[(2S)-4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate

[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate (PubChem CID 158139547) has the molecular formula C28H42N2O15S3 and a molecular weight of 742.84 g/mol. Its IUPAC name is [(2S)-1-[(2S)-1-[(2S)-1-[(2S)-4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-1-[(2S)-1-[(2S)-4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
• PubChem CID: 158139547
• Molecular Formula: C28H42N2O15S3
• Molecular Weight: 742.84 g/mol
• Exact Mass: 742.17
• IUPAC Name: [(2S)-1-[(2S)-1-[(2S)-1-[(2S)-4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
• SMILES: CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)CC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)O)cc21
• InChI: InChI=1S/C28H42N2O15S3/c1-8-29-21-13-30(10-9-11-41-7)48(39,40)28-20(21)12-23(46-28)47(37,38)14-22(32)16(3)42-25(34)18(5)44-27(36)19(6)45-26(35)17(4)43-24(33)15(2)31/h12,15-19,21,29,31H,8-11,13-14H2,1-7H3/t15-,16-,17-,18-,19-,21-/m0/s1
• InChIKey: FTTQDDQCTICWJX-WVBSATCKSA-N
• XLogP: -0.11
• TPSA: 235.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.84
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-1-[(2S)-1-[(2S)-4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate?

The IUPAC name of [(2S)-1-[(2S)-1-[(2S)-1-[(2S)-4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate (CID 158139547) is [(2S)-1-[(2S)-1-[(2S)-1-[(2S)-4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate.

What is the SMILES notation for [(2S)-1-[(2S)-1-[(2S)-1-[(2S)-4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate?

The canonical SMILES for [(2S)-1-[(2S)-1-[(2S)-1-[(2S)-4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate is CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)CC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)[C@H](C)O)cc21.

What is the InChIKey of [(2S)-1-[(2S)-1-[(2S)-1-[(2S)-4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate?

The InChIKey is FTTQDDQCTICWJX-WVBSATCKSA-N. The full InChI is InChI=1S/C28H42N2O15S3/c1-8-29-21-13-30(10-9-11-41-7)48(39,40)28-20(21)12-23(46-28)47(37,38)14-22(32)16(3)42-25(34)18(5)44-27(36)19(6)45-26(35)17(4)43-24(33)15(2)31/h12,15-19,21,29,31H,8-11,13-14H2,1-7H3/t15-,16-,17-,18-,19-,21-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-1-[(2S)-1-[(2S)-4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate?

[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate has a molecular weight of 742.84 g/mol, XLogP of -0.11, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-1-[(2S)-1-[(2S)-4-[[(4R)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonyl]-3-oxobutan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate is sourced from PubChem (CID 158139547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).