(6E)-6-carbonocyanidoyloxyimino-7-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-7-oxoheptanoic acid

C29H31N3O7S — CID 162463612

IUPAC(6E)-6-carbonocyanidoyloxyimino-7-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-7-oxoheptanoic acid
SMILESCC(C)(C(=O)c1ccc(Sc2ccc(C(=O)/C(CCCCC(=O)O)=N/OC(=O)C#N)cc2)cc1)N1CCOCC1
InChIInChI=1S/C29H31N3O7S/c1-29(2,32-15-17-38-18-16-32)28(37)21-9-13-23(14-10-21)40-22-11-7-20(8-12-22)27(36)24(31-39-26(35)19-30)5-3-4-6-25(33)34/h7-14H,3-6,15-18H2,1-2H3,(H,33,34)/b31-24+
InChIKeyMNOVFMDGFUOKMI-QFMPWRQOSA-N
MW565.65 g/mol
LogP4.38
Rot. Bonds13

About (6E)-6-carbonocyanidoyloxyimino-7-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-7-oxoheptanoic acid

(6E)-6-carbonocyanidoyloxyimino-7-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-7-oxoheptanoic acid (PubChem CID 162463612) has the molecular formula C29H31N3O7S and a molecular weight of 565.65 g/mol. Its IUPAC name is (6E)-6-carbonocyanidoyloxyimino-7-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-7-oxoheptanoic acid.

Molecular Properties

Compound Name(6E)-6-carbonocyanidoyloxyimino-7-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-7-oxoheptanoic acid
PubChem CID162463612
Molecular FormulaC29H31N3O7S
Molecular Weight565.65 g/mol
Exact Mass565.19
IUPAC Name(6E)-6-carbonocyanidoyloxyimino-7-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-7-oxoheptanoic acid
SMILESCC(C)(C(=O)c1ccc(Sc2ccc(C(=O)/C(CCCCC(=O)O)=N/OC(=O)C#N)cc2)cc1)N1CCOCC1
InChIInChI=1S/C29H31N3O7S/c1-29(2,32-15-17-38-18-16-32)28(37)21-9-13-23(14-10-21)40-22-11-7-20(8-12-22)27(36)24(31-39-26(35)19-30)5-3-4-6-25(33)34/h7-14H,3-6,15-18H2,1-2H3,(H,33,34)/b31-24+
InChIKeyMNOVFMDGFUOKMI-QFMPWRQOSA-N
XLogP4.38
TPSA146.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.65
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] carbonochloridate
CID 162463708
[(E)-[3-(2-hydroxycyclohexyl)-1-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-1-oxopropan-2-ylidene]amino] acetate
CID 162463488
(6E)-6-acetyloxyimino-7-[9-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]carbazol-3-yl]-7-oxoheptanoic acid
CID 162463508
2-methyl-2-morpholin-4-yl-1-(4-phenylsulfanylphenyl)propan-1-one
CID 19879538
(6E)-6-carbonocyanidoyloxyimino-6-[5-cyclohexyl-1-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]indol-3-yl]hexanoic acid
CID 162463553
1-[4-[4-(2-hydroxyethoxy)phenyl]sulfanylphenyl]-2-methyl-2-morpholin-4-ylpropan-1-one
CID 129155311
[(E)-[1-[6-(2-methyl-2-morpholin-4-ylpropanoyl)-9H-fluoren-3-yl]-1-oxooctan-2-ylidene]amino] acetate
CID 162463529
[(Z)-[2-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-2-oxo-1-thiophen-2-ylethylidene]amino] acetate
CID 162463792
1-(4-butylsulfanylphenyl)-2-methyl-2-morpholin-4-ylpropan-1-one
CID 19879444
2-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylbutanedioic acid
CID 144999377
[(E)-[1-[9-ethyl-6-(2-methyl-2-morpholin-4-ylpropanoyl)carbazol-3-yl]-1-oxo-5-sulfanylpentan-2-ylidene]amino] heptanoate
CID 162463671
S-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl] methanethioate
CID 87506630

Frequently Asked Questions

What is the IUPAC name of (6E)-6-carbonocyanidoyloxyimino-7-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-7-oxoheptanoic acid?
The IUPAC name of (6E)-6-carbonocyanidoyloxyimino-7-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-7-oxoheptanoic acid (CID 162463612) is (6E)-6-carbonocyanidoyloxyimino-7-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-7-oxoheptanoic acid.
What is the SMILES notation for (6E)-6-carbonocyanidoyloxyimino-7-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-7-oxoheptanoic acid?
The canonical SMILES for (6E)-6-carbonocyanidoyloxyimino-7-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-7-oxoheptanoic acid is CC(C)(C(=O)c1ccc(Sc2ccc(C(=O)/C(CCCCC(=O)O)=N/OC(=O)C#N)cc2)cc1)N1CCOCC1.
What is the InChIKey of (6E)-6-carbonocyanidoyloxyimino-7-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-7-oxoheptanoic acid?
The InChIKey is MNOVFMDGFUOKMI-QFMPWRQOSA-N. The full InChI is InChI=1S/C29H31N3O7S/c1-29(2,32-15-17-38-18-16-32)28(37)21-9-13-23(14-10-21)40-22-11-7-20(8-12-22)27(36)24(31-39-26(35)19-30)5-3-4-6-25(33)34/h7-14H,3-6,15-18H2,1-2H3,(H,33,34)/b31-24+.
What are the key properties of (6E)-6-carbonocyanidoyloxyimino-7-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-7-oxoheptanoic acid?
(6E)-6-carbonocyanidoyloxyimino-7-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-7-oxoheptanoic acid has a molecular weight of 565.65 g/mol, XLogP of 4.38, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-6-carbonocyanidoyloxyimino-7-[4-[4-(2-methyl-2-morpholin-4-ylpropanoyl)phenyl]sulfanylphenyl]-7-oxoheptanoic acid is sourced from PubChem (CID 162463612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).