[1-[1-[1-[(2S)-1-[2-acetyloxypropanoyl(tert-butyl)amino]-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] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate

C₅₃H₇₃N₉O₁₆S — CID 153317940

About [1-[1-[1-[(2S)-1-[2-acetyloxypropanoyl(tert-butyl)amino]-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] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate

[1-[1-[1-[(2S)-1-[2-acetyloxypropanoyl(tert-butyl)amino]-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] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate (PubChem CID 153317940) has the molecular formula C₅₃H₇₃N₉O₁₆S and a molecular weight of 1124.28 g/mol. Its IUPAC name is [1-[1-[1-[(2S)-1-[2-acetyloxypropanoyl(tert-butyl)amino]-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] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: [1-[1-[1-[(2S)-1-[2-acetyloxypropanoyl(tert-butyl)amino]-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] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate
• PubChem CID: 153317940
• Molecular Formula: C₅₃H₇₃N₉O₁₆S
• Molecular Weight: 1124.28 g/mol
• Exact Mass: 1123.49
• IUPAC Name: [1-[1-[1-[(2S)-1-[2-acetyloxypropanoyl(tert-butyl)amino]-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] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate
• SMILES: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(NC(=O)CCC(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)O[C@H](COc4nsnc4N4CCOCC4)CN(C(=O)C(C)OC(C)=O)C(C)(C)C)cc32)c1C
• InChI: InChI=1S/C53H73N9O16S/c1-13-60(14-2)20-19-54-47(67)44-29(3)41(55-30(44)4)26-39-38-25-36(15-16-40(38)57-46(39)66)56-42(64)17-18-43(65)75-32(6)50(69)76-33(7)51(70)77-34(8)52(71)78-37(27-62(53(10,11)12)49(68)31(5)74-35(9)63)28-73-48-45(58-79-59-48)61-21-23-72-24-22-61/h15-16,25-26,31-34,37,55H,13-14,17-24,27-28H2,1-12H3,(H,54,67)(H,56,64)(H,57,66)/b39-26-/t31?,32?,33?,34?,37-/m0/s1
• InChIKey: LPUWNIHKEWGRFW-GCSBHEPHSA-N
• XLogP: 3.97
• TPSA: 305.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1124.28
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[1-[1-[(2S)-1-[2-acetyloxypropanoyl(tert-butyl)amino]-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] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate?

The IUPAC name of [1-[1-[1-[(2S)-1-[2-acetyloxypropanoyl(tert-butyl)amino]-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] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate (CID 153317940) is [1-[1-[1-[(2S)-1-[2-acetyloxypropanoyl(tert-butyl)amino]-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] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate.

What is the SMILES notation for [1-[1-[1-[(2S)-1-[2-acetyloxypropanoyl(tert-butyl)amino]-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] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate?

The canonical SMILES for [1-[1-[1-[(2S)-1-[2-acetyloxypropanoyl(tert-butyl)amino]-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] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate is CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(NC(=O)CCC(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)O[C@H](COc4nsnc4N4CCOCC4)CN(C(=O)C(C)OC(C)=O)C(C)(C)C)cc32)c1C.

What is the InChIKey of [1-[1-[1-[(2S)-1-[2-acetyloxypropanoyl(tert-butyl)amino]-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] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate?

The InChIKey is LPUWNIHKEWGRFW-GCSBHEPHSA-N. The full InChI is InChI=1S/C53H73N9O16S/c1-13-60(14-2)20-19-54-47(67)44-29(3)41(55-30(44)4)26-39-38-25-36(15-16-40(38)57-46(39)66)56-42(64)17-18-43(65)75-32(6)50(69)76-33(7)51(70)77-34(8)52(71)78-37(27-62(53(10,11)12)49(68)31(5)74-35(9)63)28-73-48-45(58-79-59-48)61-21-23-72-24-22-61/h15-16,25-26,31-34,37,55H,13-14,17-24,27-28H2,1-12H3,(H,54,67)(H,56,64)(H,57,66)/b39-26-/t31?,32?,33?,34?,37-/m0/s1.

What are the key properties of [1-[1-[1-[(2S)-1-[2-acetyloxypropanoyl(tert-butyl)amino]-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] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate?

[1-[1-[1-[(2S)-1-[2-acetyloxypropanoyl(tert-butyl)amino]-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] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate has a molecular weight of 1124.28 g/mol, XLogP of 3.97, 26 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[1-[(2S)-1-[2-acetyloxypropanoyl(tert-butyl)amino]-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] 4-[[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 153317940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153317940 — identifiers, structure, computed properties (public domain)

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