[1-[1-[1-[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-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] 5-[[(4S)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentanoate

C45H69N7O20S4 — CID 134237169

IUPAC[1-[1-[1-[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-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] 5-[[(4S)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentanoate
SMILESCCN[C@@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCCC(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(CNC(C)(C)C)COc3nsnc3N3CCOCC3)cc21
InChIInChI=1S/C45H69N7O20S4/c1-11-46-33-24-52(16-13-19-64-10)76(62,63)44-32(33)22-36(73-44)75(60,61)50-34(53)14-12-15-35(54)67-26(2)39(55)68-27(3)40(56)69-28(4)41(57)70-29(5)42(58)71-30(6)43(59)72-31(23-47-45(7,8)9)25-66-38-37(48-74-49-38)51-17-20-65-21-18-51/h22,26-31,33,46-47H,11-21,23-25H2,1-10H3,(H,50,53)/t26?,27?,28?,29?,30?,31?,33-/m1/s1
InChIKeyLYJPLJITOGAJRX-PBVCCUAVSA-N
MW1156.34 g/mol
LogP1.14
Rot. Bonds29

About [1-[1-[1-[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-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] 5-[[(4S)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentanoate

[1-[1-[1-[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-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] 5-[[(4S)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentanoate (PubChem CID 134237169) has the molecular formula C45H69N7O20S4 and a molecular weight of 1156.34 g/mol. Its IUPAC name is [1-[1-[1-[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-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] 5-[[(4S)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentanoate.

Molecular Properties

Compound Name[1-[1-[1-[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-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] 5-[[(4S)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentanoate
PubChem CID134237169
Molecular FormulaC45H69N7O20S4
Molecular Weight1156.34 g/mol
Exact Mass1155.35
IUPAC Name[1-[1-[1-[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-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] 5-[[(4S)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentanoate
SMILESCCN[C@@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCCC(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(CNC(C)(C)C)COc3nsnc3N3CCOCC3)cc21
InChIInChI=1S/C45H69N7O20S4/c1-11-46-33-24-52(16-13-19-64-10)76(62,63)44-32(33)22-36(73-44)75(60,61)50-34(53)14-12-15-35(54)67-26(2)39(55)68-27(3)40(56)69-28(4)41(57)70-29(5)42(58)71-30(6)43(59)72-31(23-47-45(7,8)9)25-66-38-37(48-74-49-38)51-17-20-65-21-18-51/h22,26-31,33,46-47H,11-21,23-25H2,1-10H3,(H,50,53)/t26?,27?,28?,29?,30?,31?,33-/m1/s1
InChIKeyLYJPLJITOGAJRX-PBVCCUAVSA-N
XLogP1.14
TPSA339.19 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds29
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001156.34
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze [1-[1-[1-[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-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] 5-[[(4S)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[1-[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-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] 5-[[(4S)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentanoate?
The IUPAC name of [1-[1-[1-[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-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] 5-[[(4S)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentanoate (CID 134237169) is [1-[1-[1-[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-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] 5-[[(4S)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentanoate.
What is the SMILES notation for [1-[1-[1-[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-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] 5-[[(4S)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentanoate?
The canonical SMILES for [1-[1-[1-[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-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] 5-[[(4S)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentanoate is CCN[C@@H]1CN(CCCOC)S(=O)(=O)c2sc(S(=O)(=O)NC(=O)CCCC(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(CNC(C)(C)C)COc3nsnc3N3CCOCC3)cc21.
What is the InChIKey of [1-[1-[1-[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-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] 5-[[(4S)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentanoate?
The InChIKey is LYJPLJITOGAJRX-PBVCCUAVSA-N. The full InChI is InChI=1S/C45H69N7O20S4/c1-11-46-33-24-52(16-13-19-64-10)76(62,63)44-32(33)22-36(73-44)75(60,61)50-34(53)14-12-15-35(54)67-26(2)39(55)68-27(3)40(56)69-28(4)41(57)70-29(5)42(58)71-30(6)43(59)72-31(23-47-45(7,8)9)25-66-38-37(48-74-49-38)51-17-20-65-21-18-51/h22,26-31,33,46-47H,11-21,23-25H2,1-10H3,(H,50,53)/t26?,27?,28?,29?,30?,31?,33-/m1/s1.
What are the key properties of [1-[1-[1-[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-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] 5-[[(4S)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentanoate?
[1-[1-[1-[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-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] 5-[[(4S)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentanoate has a molecular weight of 1156.34 g/mol, XLogP of 1.14, 29 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[1-[1-[1-[1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-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] 5-[[(4S)-4-(ethylamino)-2-(3-methoxypropyl)-1,1-dioxo-3,4-dihydrothieno[3,2-e]thiazin-6-yl]sulfonylamino]-5-oxopentanoate is sourced from PubChem (CID 134237169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).