4-O-[1-[1-[1-[1-[(2S)-1-[acetyl(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]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate — IUPAC name, SMILES, InChIKey & properties

Name: 4-O-[1-[1-[1-[1-[(2S)-1-[acetyl(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]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-O-[1-[1-[1-[1-[(2S)-1-[acetyl(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]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate

4-O-[1-[1-[1-[1-[(2S)-1-[acetyl(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]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate (PubChem CID 154605394) has the molecular formula C53H72N8O17S and a molecular weight of 1125.26 g/mol. Its IUPAC name is 4-O-[1-[1-[1-[1-[(2S)-1-[acetyl(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]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate.

Molecular Properties

Compound Name	4-O-[1-[1-[1-[1-[(2S)-1-[acetyl(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]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate
PubChem CID	154605394
Molecular Formula	C53H72N8O17S
Molecular Weight	1125.26 g/mol
Exact Mass	1124.47
IUPAC Name	4-O-[1-[1-[1-[1-[(2S)-1-[acetyl(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]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate
SMILES	CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(OC(=O)CCC(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)O[C@H](COc4nsnc4N4CCOCC4)CN(C(C)=O)C(C)(C)C)cc32)c1C
InChI	InChI=1S/C53H72N8O17S/c1-13-59(14-2)20-19-54-47(66)44-29(3)41(55-30(44)4)26-39-38-25-36(15-16-40(38)56-46(39)65)77-43(64)18-17-42(63)73-31(5)49(67)74-32(6)50(68)75-33(7)51(69)76-34(8)52(70)78-37(27-61(35(9)62)53(10,11)12)28-72-48-45(57-79-58-48)60-21-23-71-24-22-60/h15-16,25-26,31-34,37,55H,13-14,17-24,27-28H2,1-12H3,(H,54,66)(H,56,65)/b39-26-/t31?,32?,33?,34?,37-/m0/s1
InChIKey	DVALDZZBIGGWKJ-GCSBHEPHSA-N
XLogP	3.93
TPSA	302.82 Å²
H-Bond Donors	3
H-Bond Acceptors	22
Rotatable Bonds	26
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.26
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Analyze 4-O-[1-[1-[1-[1-[(2S)-1-[acetyl(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]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[1-[1-[1-[1-[(2S)-1-[acetyl(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]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate?

The IUPAC name of 4-O-[1-[1-[1-[1-[(2S)-1-[acetyl(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]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate (CID 154605394) is 4-O-[1-[1-[1-[1-[(2S)-1-[acetyl(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]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate.

What is the SMILES notation for 4-O-[1-[1-[1-[1-[(2S)-1-[acetyl(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]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate?

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

What is the InChIKey of 4-O-[1-[1-[1-[1-[(2S)-1-[acetyl(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]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate?

The InChIKey is DVALDZZBIGGWKJ-GCSBHEPHSA-N. The full InChI is InChI=1S/C53H72N8O17S/c1-13-59(14-2)20-19-54-47(66)44-29(3)41(55-30(44)4)26-39-38-25-36(15-16-40(38)56-46(39)65)77-43(64)18-17-42(63)73-31(5)49(67)74-32(6)50(68)75-33(7)51(69)76-34(8)52(70)78-37(27-61(35(9)62)53(10,11)12)28-72-48-45(57-79-58-48)60-21-23-71-24-22-60/h15-16,25-26,31-34,37,55H,13-14,17-24,27-28H2,1-12H3,(H,54,66)(H,56,65)/b39-26-/t31?,32?,33?,34?,37-/m0/s1.

What are the key properties of 4-O-[1-[1-[1-[1-[(2S)-1-[acetyl(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]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate?

Where does this data come from?

All data for 4-O-[1-[1-[1-[1-[(2S)-1-[acetyl(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]oxy-1-oxopropan-2-yl] 1-O-[(3Z)-3-[[4-[2-(diethylamino)ethylcarbamoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl] butanedioate is sourced from PubChem (CID 154605394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).