[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

C47H70ClN5O13 — CID 144648023

IUPAC[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
SMILESCNC(=O)CC(OC(=O)C(C)N(C)C(=O)CNC(=O)CCCCCN(C)C(=O)CC(C=O)C(C)C)C1(C)OC1C(C)C1CC(OC)(O/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)NC(=O)O1
InChIInChI=1S/C47H70ClN5O13/c1-29(2)34(28-54)24-41(57)52(8)20-14-12-13-17-39(55)50-27-42(58)53(9)32(5)44(59)65-38(25-40(56)49-7)46(6)43(66-46)31(4)37-26-47(62-11,51-45(60)64-37)63-21-15-16-30(3)22-33-18-19-35(48)36(23-33)61-10/h15-16,18-19,21,23,28-29,31-32,34,37-38,43H,12-14,17,20,22,24-27H2,1-11H3,(H,49,56)(H,50,55)(H,51,60)/b21-15+,30-16+
InChIKeySZOWOOTZJPRLEQ-YSKZTWQASA-N
MW948.55 g/mol
LogP4.85
Rot. Bonds27

About [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

[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 (PubChem CID 144648023) has the molecular formula C47H70ClN5O13 and a molecular weight of 948.55 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID144648023
Molecular FormulaC47H70ClN5O13
Molecular Weight948.55 g/mol
Exact Mass947.47
IUPAC Name[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
SMILESCNC(=O)CC(OC(=O)C(C)N(C)C(=O)CNC(=O)CCCCCN(C)C(=O)CC(C=O)C(C)C)C1(C)OC1C(C)C1CC(OC)(O/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)NC(=O)O1
InChIInChI=1S/C47H70ClN5O13/c1-29(2)34(28-54)24-41(57)52(8)20-14-12-13-17-39(55)50-27-42(58)53(9)32(5)44(59)65-38(25-40(56)49-7)46(6)43(66-46)31(4)37-26-47(62-11,51-45(60)64-37)63-21-15-16-30(3)22-33-18-19-35(48)36(23-33)61-10/h15-16,18-19,21,23,28-29,31-32,34,37-38,43H,12-14,17,20,22,24-27H2,1-11H3,(H,49,56)(H,50,55)(H,51,60)/b21-15+,30-16+
InChIKeySZOWOOTZJPRLEQ-YSKZTWQASA-N
XLogP4.85
TPSA220.74 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.55
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [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 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-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]-methylamino]propanoate;propylurea
CID 144647948
[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
[(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
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
[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
[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
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
3-[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
CID 137491599
[(1S)-1-[3-[(2R,7E,9E)-11-(4-chloro-3-methoxyphenyl)-3-formyloxy-10-methyl-5-(methylamino)undeca-7,9-dien-2-yl]-2-methyloxiran-2-yl]-3-(methylamino)-3-oxopropyl] 2-(methylamino)propanoate
CID 144648048
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
[(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CNC(=O)CC(OC(=O)C(C)N(C)C(=O)CNC(=O)CCCCCN(C)C(=O)CC(C=O)C(C)C)C1(C)OC1C(C)C1CC(OC)(O/C=C/C=C(\C)Cc2ccc(Cl)c(OC)c2)NC(=O)O1.
What is the InChIKey of [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?
The InChIKey is SZOWOOTZJPRLEQ-YSKZTWQASA-N. The full InChI is InChI=1S/C47H70ClN5O13/c1-29(2)34(28-54)24-41(57)52(8)20-14-12-13-17-39(55)50-27-42(58)53(9)32(5)44(59)65-38(25-40(56)49-7)46(6)43(66-46)31(4)37-26-47(62-11,51-45(60)64-37)63-21-15-16-30(3)22-33-18-19-35(48)36(23-33)61-10/h15-16,18-19,21,23,28-29,31-32,34,37-38,43H,12-14,17,20,22,24-27H2,1-11H3,(H,49,56)(H,50,55)(H,51,60)/b21-15+,30-16+.
What are the key properties of [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?
[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 has a molecular weight of 948.55 g/mol, XLogP of 4.85, 27 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 144648023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).