[(1S)-3-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-[(2S,3S)-3-[(1R)-1-[(4S)-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate

C42H64ClN3O11S2 — CID 170752304

IUPAC[(1S)-3-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-[(2S,3S)-3-[(1R)-1-[(4S)-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate
SMILESC=C/C=C/[C@@H](OC)[C@@]1(O)CC([C@@H](C)[C@@H]2O[C@@]2(C)[C@H](CC(=O)N(C)/C(C=C)=C(Cl)/C(=C\C)OC)OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSCCCC(C)=O)OC(=O)N1
InChIInChI=1S/C42H64ClN3O11S2/c1-14-17-20-32(54-13)42(52)25-31(55-39(51)44-42)27(5)37-41(9,57-37)33(24-35(49)46(11)29(15-2)36(43)30(16-3)53-12)56-38(50)28(6)45(10)34(48)21-22-40(7,8)59-58-23-18-19-26(4)47/h14-17,20,27-28,31-33,37,52H,1-2,18-19,21-25H2,3-13H3,(H,44,51)/b20-17+,30-16+,36-29-/t27-,28+,31?,32-,33+,37+,41+,42+/m1/s1
InChIKeyNYYAVNYYTJJOAV-JTUKLAABSA-N
MW886.57 g/mol
LogP6.83
Rot. Bonds25

About [(1S)-3-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-[(2S,3S)-3-[(1R)-1-[(4S)-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate

[(1S)-3-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-[(2S,3S)-3-[(1R)-1-[(4S)-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate (PubChem CID 170752304) has the molecular formula C42H64ClN3O11S2 and a molecular weight of 886.57 g/mol. Its IUPAC name is [(1S)-3-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-[(2S,3S)-3-[(1R)-1-[(4S)-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate.

Molecular Properties

Compound Name[(1S)-3-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-[(2S,3S)-3-[(1R)-1-[(4S)-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate
PubChem CID170752304
Molecular FormulaC42H64ClN3O11S2
Molecular Weight886.57 g/mol
Exact Mass885.37
IUPAC Name[(1S)-3-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-[(2S,3S)-3-[(1R)-1-[(4S)-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate
SMILESC=C/C=C/[C@@H](OC)[C@@]1(O)CC([C@@H](C)[C@@H]2O[C@@]2(C)[C@H](CC(=O)N(C)/C(C=C)=C(Cl)/C(=C\C)OC)OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSCCCC(C)=O)OC(=O)N1
InChIInChI=1S/C42H64ClN3O11S2/c1-14-17-20-32(54-13)42(52)25-31(55-39(51)44-42)27(5)37-41(9,57-37)33(24-35(49)46(11)29(15-2)36(43)30(16-3)53-12)56-38(50)28(6)45(10)34(48)21-22-40(7,8)59-58-23-18-19-26(4)47/h14-17,20,27-28,31-33,37,52H,1-2,18-19,21-25H2,3-13H3,(H,44,51)/b20-17+,30-16+,36-29-/t27-,28+,31?,32-,33+,37+,41+,42+/m1/s1
InChIKeyNYYAVNYYTJJOAV-JTUKLAABSA-N
XLogP6.83
TPSA173.54 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.57
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S)-3-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-[(2S,3S)-3-[(1R)-1-[(4S)-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate with MolForge

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Related Compounds

(4S)-6-[(1S,2R)-1-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-methoxypropan-2-yl]-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-1,3-oxazinan-2-one
CID 174326842
[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)-3-[2-chloro-5-[(2E,4E,6R)-6-[(4S)-4-hydroxy-2-oxo-1,3-oxazinan-4-yl]-6-methoxy-2-methylhexa-2,4-dienyl]-3-methoxy-N-methylanilino]-1-[(2S,3S)-2-methyl-3-propan-2-yloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-(4-methyl-4-sulfanylpentanoyl)amino]propanoate
CID 130450141
[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
[(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
[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-[[2-[[5-(carbamoylamino)-1-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamoyl-methylamino]propanoate;propane
CID 144648075
[(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
[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
[(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,2R,3S,5S,6S,16E,18E,20R,21S)-3-amino-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[methyl-[4-methyl-4-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate
CID 88957084

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-[(2S,3S)-3-[(1R)-1-[(4S)-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate?
The IUPAC name of [(1S)-3-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-[(2S,3S)-3-[(1R)-1-[(4S)-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate (CID 170752304) is [(1S)-3-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-[(2S,3S)-3-[(1R)-1-[(4S)-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate.
What is the SMILES notation for [(1S)-3-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-[(2S,3S)-3-[(1R)-1-[(4S)-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate?
The canonical SMILES for [(1S)-3-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-[(2S,3S)-3-[(1R)-1-[(4S)-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate is C=C/C=C/[C@@H](OC)[C@@]1(O)CC([C@@H](C)[C@@H]2O[C@@]2(C)[C@H](CC(=O)N(C)/C(C=C)=C(Cl)/C(=C\C)OC)OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)SSCCCC(C)=O)OC(=O)N1.
What is the InChIKey of [(1S)-3-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-[(2S,3S)-3-[(1R)-1-[(4S)-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate?
The InChIKey is NYYAVNYYTJJOAV-JTUKLAABSA-N. The full InChI is InChI=1S/C42H64ClN3O11S2/c1-14-17-20-32(54-13)42(52)25-31(55-39(51)44-42)27(5)37-41(9,57-37)33(24-35(49)46(11)29(15-2)36(43)30(16-3)53-12)56-38(50)28(6)45(10)34(48)21-22-40(7,8)59-58-23-18-19-26(4)47/h14-17,20,27-28,31-33,37,52H,1-2,18-19,21-25H2,3-13H3,(H,44,51)/b20-17+,30-16+,36-29-/t27-,28+,31?,32-,33+,37+,41+,42+/m1/s1.
What are the key properties of [(1S)-3-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-[(2S,3S)-3-[(1R)-1-[(4S)-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate?
[(1S)-3-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-[(2S,3S)-3-[(1R)-1-[(4S)-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate has a molecular weight of 886.57 g/mol, XLogP of 6.83, 25 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[[(3Z,5E)-4-chloro-5-methoxyhepta-1,3,5-trien-3-yl]-methylamino]-1-[(2S,3S)-3-[(1R)-1-[(4S)-4-hydroxy-4-[(1R,2E)-1-methoxypenta-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethyl]-2-methyloxiran-2-yl]-3-oxopropyl] (2S)-2-[methyl-[4-methyl-4-(4-oxopentyldisulfanyl)pentanoyl]amino]propanoate is sourced from PubChem (CID 170752304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).