[(2E,4E,6S,8E,10E)-15-formyl-14,18-dihydroxy-1-[methoxy(methyl)amino]-5,13-dimethyl-1-oxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate

C44H67N5O9 — CID 130216183

IUPAC[(2E,4E,6S,8E,10E)-15-formyl-14,18-dihydroxy-1-[methoxy(methyl)amino]-5,13-dimethyl-1-oxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate
SMILESCNC(C(=O)NC(Cc1ccccc1)C(=O)N1CCCC(C(=O)O[C@@H](C/C=C/C=C/CC(C)C(O)C(C=O)CCC(C)O)/C(C)=C/C=C/C(=O)N(C)OC)N1)C(C)C
InChIInChI=1S/C44H67N5O9/c1-30(2)40(45-6)42(54)46-37(28-34-20-13-11-14-21-34)43(55)49-27-17-22-36(47-49)44(56)58-38(31(3)19-16-24-39(52)48(7)57-8)23-15-10-9-12-18-32(4)41(53)35(29-50)26-25-33(5)51/h9-16,19-21,24,29-30,32-33,35-38,40-41,45,47,51,53H,17-18,22-23,25-28H2,1-8H3,(H,46,54)/b12-9+,15-10+,24-16+,31-19+/t32?,33?,35?,36?,37?,38-,40?,41?/m0/s1
InChIKeyYWWVZBSOUWQDSC-MITGHJBZSA-N
MW810.05 g/mol
LogP3.75
Rot. Bonds24

About [(2E,4E,6S,8E,10E)-15-formyl-14,18-dihydroxy-1-[methoxy(methyl)amino]-5,13-dimethyl-1-oxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate

[(2E,4E,6S,8E,10E)-15-formyl-14,18-dihydroxy-1-[methoxy(methyl)amino]-5,13-dimethyl-1-oxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate (PubChem CID 130216183) has the molecular formula C44H67N5O9 and a molecular weight of 810.05 g/mol. Its IUPAC name is [(2E,4E,6S,8E,10E)-15-formyl-14,18-dihydroxy-1-[methoxy(methyl)amino]-5,13-dimethyl-1-oxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Name[(2E,4E,6S,8E,10E)-15-formyl-14,18-dihydroxy-1-[methoxy(methyl)amino]-5,13-dimethyl-1-oxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate
PubChem CID130216183
Molecular FormulaC44H67N5O9
Molecular Weight810.05 g/mol
Exact Mass809.49
IUPAC Name[(2E,4E,6S,8E,10E)-15-formyl-14,18-dihydroxy-1-[methoxy(methyl)amino]-5,13-dimethyl-1-oxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate
SMILESCNC(C(=O)NC(Cc1ccccc1)C(=O)N1CCCC(C(=O)O[C@@H](C/C=C/C=C/CC(C)C(O)C(C=O)CCC(C)O)/C(C)=C/C=C/C(=O)N(C)OC)N1)C(C)C
InChIInChI=1S/C44H67N5O9/c1-30(2)40(45-6)42(54)46-37(28-34-20-13-11-14-21-34)43(55)49-27-17-22-36(47-49)44(56)58-38(31(3)19-16-24-39(52)48(7)57-8)23-15-10-9-12-18-32(4)41(53)35(29-50)26-25-33(5)51/h9-16,19-21,24,29-30,32-33,35-38,40-41,45,47,51,53H,17-18,22-23,25-28H2,1-8H3,(H,46,54)/b12-9+,15-10+,24-16+,31-19+/t32?,33?,35?,36?,37?,38-,40?,41?/m0/s1
InChIKeyYWWVZBSOUWQDSC-MITGHJBZSA-N
XLogP3.75
TPSA186.84 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.05
LogP ≤ 53.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(2E,4E,6S,8E,10E)-15-formyl-14,18-dihydroxy-1-[methoxy(methyl)amino]-5,13-dimethyl-1-oxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate with MolForge

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Related Compounds

[(2E,4E,6S,8E,10E)-1-(cyclohexylamino)-15-formyl-14-hydroxy-5,13-dimethyl-1,18-dioxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate
CID 130216062
[(2E,4E,6S,8E,10E,12S)-15-formyl-12,14-dihydroxy-5,13-dimethyl-1,18-dioxo-1-(prop-2-enylamino)nonadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate
CID 130215835
1-[3-(3-fluoro-5-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)-16-phenoxyhexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 142351920
[(2E,5S,6E,8E)-6-methyl-10-oxotrideca-2,6,8-trien-5-yl] 1-[(2S)-2-[[(2S)-2-[[(2R,3R,4S)-3-hydroxy-4-methyl-2-(3-oxobutyl)hexanoyl]amino]-3-methylbutyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate
CID 130215765
1-[2-[[(2S)-2-[[(2R,3R,4S,6E,8E,12E,14E)-16-ethoxy-3-hydroxy-4,12-dimethyl-16-oxo-2-(3-oxobutyl)hexadeca-6,8,12,14-tetraenoyl]amino]-3-methylbutanoyl]amino]-3-(3-fluoro-5-hydroxyphenyl)propanoyl]diazinane-3-carboxylate
CID 142351917
methyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate
CID 163448272
(3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 67958041
(2S)-N-[(2S)-1-[3-(1-hydroxyethenyl)diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropanoylamino)butanamide
CID 121479790
methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 154954503
propan-2-yl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[[2-methyl-3-[2-(4-methyl-1-phenylpentan-3-yl)oxycarbonyl-1-(3,3,4-trimethyl-2-oxopentanoyl)piperidin-4-yl]propanoyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 135291170
methyl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[3-[2-(pyridin-2-yldisulfanyl)ethoxy]propanoylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 170197006
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 102296394

Frequently Asked Questions

What is the IUPAC name of [(2E,4E,6S,8E,10E)-15-formyl-14,18-dihydroxy-1-[methoxy(methyl)amino]-5,13-dimethyl-1-oxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate?
The IUPAC name of [(2E,4E,6S,8E,10E)-15-formyl-14,18-dihydroxy-1-[methoxy(methyl)amino]-5,13-dimethyl-1-oxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate (CID 130216183) is [(2E,4E,6S,8E,10E)-15-formyl-14,18-dihydroxy-1-[methoxy(methyl)amino]-5,13-dimethyl-1-oxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate.
What is the SMILES notation for [(2E,4E,6S,8E,10E)-15-formyl-14,18-dihydroxy-1-[methoxy(methyl)amino]-5,13-dimethyl-1-oxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate?
The canonical SMILES for [(2E,4E,6S,8E,10E)-15-formyl-14,18-dihydroxy-1-[methoxy(methyl)amino]-5,13-dimethyl-1-oxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate is CNC(C(=O)NC(Cc1ccccc1)C(=O)N1CCCC(C(=O)O[C@@H](C/C=C/C=C/CC(C)C(O)C(C=O)CCC(C)O)/C(C)=C/C=C/C(=O)N(C)OC)N1)C(C)C.
What is the InChIKey of [(2E,4E,6S,8E,10E)-15-formyl-14,18-dihydroxy-1-[methoxy(methyl)amino]-5,13-dimethyl-1-oxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate?
The InChIKey is YWWVZBSOUWQDSC-MITGHJBZSA-N. The full InChI is InChI=1S/C44H67N5O9/c1-30(2)40(45-6)42(54)46-37(28-34-20-13-11-14-21-34)43(55)49-27-17-22-36(47-49)44(56)58-38(31(3)19-16-24-39(52)48(7)57-8)23-15-10-9-12-18-32(4)41(53)35(29-50)26-25-33(5)51/h9-16,19-21,24,29-30,32-33,35-38,40-41,45,47,51,53H,17-18,22-23,25-28H2,1-8H3,(H,46,54)/b12-9+,15-10+,24-16+,31-19+/t32?,33?,35?,36?,37?,38-,40?,41?/m0/s1.
What are the key properties of [(2E,4E,6S,8E,10E)-15-formyl-14,18-dihydroxy-1-[methoxy(methyl)amino]-5,13-dimethyl-1-oxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate?
[(2E,4E,6S,8E,10E)-15-formyl-14,18-dihydroxy-1-[methoxy(methyl)amino]-5,13-dimethyl-1-oxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate has a molecular weight of 810.05 g/mol, XLogP of 3.75, 24 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,6S,8E,10E)-15-formyl-14,18-dihydroxy-1-[methoxy(methyl)amino]-5,13-dimethyl-1-oxononadeca-2,4,8,10-tetraen-6-yl] 1-[2-[[3-methyl-2-(methylamino)butanoyl]amino]-3-phenylpropanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 130216183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).