[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 — IUPAC name, SMILES, InChIKey & properties

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 — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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 Å²
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'}

Analyze [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 with MolForge

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Related Compounds

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?

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).