[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]propanoate;propylurea

C53H79ClN8O15 — CID 144647948

IUPAC[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]propanoate;propylurea
SMILESCCCNC(N)=O.CNC(=O)CC(OC(=O)C(C)N(C)C(=O)CNC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C)C1(C)OC1C(C)C1CC(O)(C(/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)OC)NC(=O)O1
InChIInChI=1S/C49H69ClN6O14.C4H10N2O/c1-28(2)43(53-38(57)17-12-11-13-22-56-40(59)20-21-41(56)60)45(62)52-27-42(61)55(8)31(5)46(63)69-37(25-39(58)51-7)48(6)44(70-48)30(4)35-26-49(65,54-47(64)68-35)36(67-10)16-14-15-29(3)23-32-18-19-33(50)34(24-32)66-9;1-2-3-6-4(5)7/h14-16,18-21,24,28,30-31,35-37,43-44,65H,11-13,17,22-23,25-27H2,1-10H3,(H,51,58)(H,52,62)(H,53,57)(H,54,64);2-3H2,1H3,(H3,5,6,7)/b16-14+,29-15+;
InChIKeyCGJQMRBNDXTSIH-GLTGHANFSA-N
MW1103.71 g/mol
LogP3.09
Rot. Bonds28

About [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]propanoate;propylurea

[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]propanoate;propylurea (PubChem CID 144647948) has the molecular formula C53H79ClN8O15 and a molecular weight of 1103.71 g/mol. Its IUPAC name is [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]propanoate;propylurea.

Molecular Properties

Compound Name[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]propanoate;propylurea
PubChem CID144647948
Molecular FormulaC53H79ClN8O15
Molecular Weight1103.71 g/mol
Exact Mass1102.54
IUPAC Name[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]propanoate;propylurea
SMILESCCCNC(N)=O.CNC(=O)CC(OC(=O)C(C)N(C)C(=O)CNC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C)C1(C)OC1C(C)C1CC(O)(C(/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)OC)NC(=O)O1
InChIInChI=1S/C49H69ClN6O14.C4H10N2O/c1-28(2)43(53-38(57)17-12-11-13-22-56-40(59)20-21-41(56)60)45(62)52-27-42(61)55(8)31(5)46(63)69-37(25-39(58)51-7)48(6)44(70-48)30(4)35-26-49(65,54-47(64)68-35)36(67-10)16-14-15-29(3)23-32-18-19-33(50)34(24-32)66-9;1-2-3-6-4(5)7/h14-16,18-21,24,28,30-31,35-37,43-44,65H,11-13,17,22-23,25-27H2,1-10H3,(H,51,58)(H,52,62)(H,53,57)(H,54,64);2-3H2,1H3,(H3,5,6,7)/b16-14+,29-15+;
InChIKeyCGJQMRBNDXTSIH-GLTGHANFSA-N
XLogP3.09
TPSA315.96 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.71
LogP ≤ 53.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]propanoate;propylurea with MolForge

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Related Compounds

[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[5-(carbamoylamino)-1-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl-methylamino]propanoate;propane
CID 144648075
[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[5-(carbamoylamino)-1-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl-methylamino]propanoate
CID 144648076
N-[(2R)-6-amino-1-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethylamino]-1-oxohexan-2-yl]-2-(4-methylsulfanylbutanoylamino)butanediamide;[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(dimethylamino)propanoate;formamide
CID 144647932
[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate
CID 144647965
[1-[3-[1-[4-[(1E,3E)-5-(4-chloro-3-methoxyphenyl)-4-methylpenta-1,3-dienoxy]-4-methoxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[6-[(3-formyl-4-methylpentanoyl)-methylamino]hexanoylamino]acetyl]-methylamino]propanoate
CID 144648023
2-amino-3-[1-[6-[[1-[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropoxy]-1-oxopropan-2-yl]-methylamino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
CID 144647975
[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] (2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoate
CID 144648277
[(1S)-1-[3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[methyl-[3-(methyldisulfanyl)propanoyl]amino]propanoate;ethane;methanol
CID 144648101
[(1S)-1-[(2S,3S)-3-[(1R)-1-[(4S,6S)-4-[(1R,2E,4E)-6-[4-chloro-3-methoxy-5-(methylamino)phenyl]-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[2-[2-[[2-[1-[(2-bromoacetyl)amino]-3-(prop-2-enoylamino)propan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
CID 145262290
[(1S)-3-[2-chloro-3-methoxy-N-methyl-5-[(2E)-2-methylpenta-2,4-dienyl]anilino]-1-[(2S,3S)-3-[1-[(4S,6S)-4-hydroxy-4-[(1R)-1-methoxyethyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[3-[1-[2-[[2-[2-[2-[[2-[2-[2-[[2-[1,3-bis(methylsulfanyl)propan-2-ylideneamino]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
CID 137395548
(3S)-N-[2-chloro-5-[(2E,4E,6R)-6-[(4S,6R)-6-ethyl-4-hydroxy-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxyphenyl]-3-hydroxy-N-methyl-3-[(2R)-2-methyloxiran-2-yl]propanamide
CID 89377052
3-[(2S,3S)-3-[(1R)-1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-N-methylpropanamide;cyclohexanecarboxamide;(2S)-2-[methyl-[3-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylpropanoyl]amino]propanoic acid;propane
CID 144648014

Frequently Asked Questions

What is the IUPAC name of [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]propanoate;propylurea?
The IUPAC name of [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]propanoate;propylurea (CID 144647948) is [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]propanoate;propylurea.
What is the SMILES notation for [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]propanoate;propylurea?
The canonical SMILES for [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]propanoate;propylurea is CCCNC(N)=O.CNC(=O)CC(OC(=O)C(C)N(C)C(=O)CNC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C)C1(C)OC1C(C)C1CC(O)(C(/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)OC)NC(=O)O1.
What is the InChIKey of [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]propanoate;propylurea?
The InChIKey is CGJQMRBNDXTSIH-GLTGHANFSA-N. The full InChI is InChI=1S/C49H69ClN6O14.C4H10N2O/c1-28(2)43(53-38(57)17-12-11-13-22-56-40(59)20-21-41(56)60)45(62)52-27-42(61)55(8)31(5)46(63)69-37(25-39(58)51-7)48(6)44(70-48)30(4)35-26-49(65,54-47(64)68-35)36(67-10)16-14-15-29(3)23-32-18-19-33(50)34(24-32)66-9;1-2-3-6-4(5)7/h14-16,18-21,24,28,30-31,35-37,43-44,65H,11-13,17,22-23,25-27H2,1-10H3,(H,51,58)(H,52,62)(H,53,57)(H,54,64);2-3H2,1H3,(H3,5,6,7)/b16-14+,29-15+;.
What are the key properties of [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]propanoate;propylurea?
[1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]propanoate;propylurea has a molecular weight of 1103.71 g/mol, XLogP of 3.09, 28 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[1-[4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-4-hydroxy-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]propanoate;propylurea is sourced from PubChem (CID 144647948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).