2-[4-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]methylimino]-3-oxobutanoyl]amino]anilino]-3-methyl-4-oxobutyl]-5-phenylheptanoic acid;methane

C45H69N3O9 — CID 159577783

IUPAC2-[4-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]methylimino]-3-oxobutanoyl]amino]anilino]-3-methyl-4-oxobutyl]-5-phenylheptanoic acid;methane
SMILESC.C.C.C.C.C.CCC(CCC(CCC(C)C(=O)Nc1ccc(NC(=O)/C(=N/Cc2cc(C(=O)OC)ccc2C(=O)OC)C(C)=O)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C39H45N3O9.6CH4/c1-6-26(27-10-8-7-9-11-27)14-15-28(37(46)47)13-12-24(2)35(44)41-31-17-19-32(20-18-31)42-36(45)34(25(3)43)40-23-30-22-29(38(48)50-4)16-21-33(30)39(49)51-5;;;;;;/h7-11,16-22,24,26,28H,6,12-15,23H2,1-5H3,(H,41,44)(H,42,45)(H,46,47);6*1H4/b40-34+;;;;;;
InChIKeyMIPXWRHPAHINDD-DNZQTDHESA-N
MW796.06 g/mol
LogP10.27
Rot. Bonds18

About 2-[4-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]methylimino]-3-oxobutanoyl]amino]anilino]-3-methyl-4-oxobutyl]-5-phenylheptanoic acid;methane

2-[4-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]methylimino]-3-oxobutanoyl]amino]anilino]-3-methyl-4-oxobutyl]-5-phenylheptanoic acid;methane (PubChem CID 159577783) has the molecular formula C45H69N3O9 and a molecular weight of 796.06 g/mol. Its IUPAC name is 2-[4-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]methylimino]-3-oxobutanoyl]amino]anilino]-3-methyl-4-oxobutyl]-5-phenylheptanoic acid;methane.

Molecular Properties

Compound Name2-[4-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]methylimino]-3-oxobutanoyl]amino]anilino]-3-methyl-4-oxobutyl]-5-phenylheptanoic acid;methane
PubChem CID159577783
Molecular FormulaC45H69N3O9
Molecular Weight796.06 g/mol
Exact Mass795.50
IUPAC Name2-[4-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]methylimino]-3-oxobutanoyl]amino]anilino]-3-methyl-4-oxobutyl]-5-phenylheptanoic acid;methane
SMILESC.C.C.C.C.C.CCC(CCC(CCC(C)C(=O)Nc1ccc(NC(=O)/C(=N/Cc2cc(C(=O)OC)ccc2C(=O)OC)C(C)=O)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C39H45N3O9.6CH4/c1-6-26(27-10-8-7-9-11-27)14-15-28(37(46)47)13-12-24(2)35(44)41-31-17-19-32(20-18-31)42-36(45)34(25(3)43)40-23-30-22-29(38(48)50-4)16-21-33(30)39(49)51-5;;;;;;/h7-11,16-22,24,26,28H,6,12-15,23H2,1-5H3,(H,41,44)(H,42,45)(H,46,47);6*1H4/b40-34+;;;;;;
InChIKeyMIPXWRHPAHINDD-DNZQTDHESA-N
XLogP10.27
TPSA177.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.06
LogP ≤ 510.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[4-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]methylimino]-3-oxobutanoyl]amino]anilino]-3-methyl-4-oxobutyl]-5-phenylheptanoic acid;methane with MolForge

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Related Compounds

2-[3-[[4-[3-anilino-2-[[2,5-bis(methoxycarbonyl)phenyl]diazenyl]-1-hydroxy-3-oxoprop-1-enyl]phenyl]carbamoyl]pentyl]-9-butoxy-8-methyl-9-oxo-5-phenylnonanoic acid
CID 159734029
methyl 4-[[(2R)-2-methyl-3-phenylpropanoyl]amino]benzoate
CID 160724491
methyl 4-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 838061
methyl 5-[[3-[[2-[(3-carbamoylphenyl)diazenyl]-3-hydroxybut-2-enoyl]amino]phenyl]carbamoyl]-2-methyl-8-phenyldecanoate
CID 158214242
3-[(2Z)-2-[1-[4-[[(2Z)-2-[[2,5-bis(methoxycarbonyl)phenyl]hydrazinylidene]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]hydrazinyl]-4-methoxycarbonylbenzoic acid
CID 88947659
dimethyl 2-(2-methylpentanoylamino)benzene-1,4-dicarboxylate
CID 3140483
methyl 4-[(2-methyl-3-phenylsulfanylpropanoyl)amino]benzoate
CID 86933350
dimethyl 2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzene-1,4-dicarboxylate
CID 17309062
3-[[3-hydroxy-1-[3-[[5-methyl-6-oxo-2-(3-phenylpentyl)heptanoyl]amino]anilino]-1-oxobut-2-en-2-yl]diazenyl]benzamide
CID 158071735
2-(aminomethyl)-5-phenylheptanoic acid
CID 69271345
methyl 3-(2-methylhexanoylamino)benzoate
CID 114246785
dimethyl 4-[4-[[(2R)-2-methylbutanoyl]amino]phenoxy]benzene-1,2-dicarboxylate
CID 9323664

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]methylimino]-3-oxobutanoyl]amino]anilino]-3-methyl-4-oxobutyl]-5-phenylheptanoic acid;methane?
The IUPAC name of 2-[4-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]methylimino]-3-oxobutanoyl]amino]anilino]-3-methyl-4-oxobutyl]-5-phenylheptanoic acid;methane (CID 159577783) is 2-[4-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]methylimino]-3-oxobutanoyl]amino]anilino]-3-methyl-4-oxobutyl]-5-phenylheptanoic acid;methane.
What is the SMILES notation for 2-[4-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]methylimino]-3-oxobutanoyl]amino]anilino]-3-methyl-4-oxobutyl]-5-phenylheptanoic acid;methane?
The canonical SMILES for 2-[4-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]methylimino]-3-oxobutanoyl]amino]anilino]-3-methyl-4-oxobutyl]-5-phenylheptanoic acid;methane is C.C.C.C.C.C.CCC(CCC(CCC(C)C(=O)Nc1ccc(NC(=O)/C(=N/Cc2cc(C(=O)OC)ccc2C(=O)OC)C(C)=O)cc1)C(=O)O)c1ccccc1.
What is the InChIKey of 2-[4-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]methylimino]-3-oxobutanoyl]amino]anilino]-3-methyl-4-oxobutyl]-5-phenylheptanoic acid;methane?
The InChIKey is MIPXWRHPAHINDD-DNZQTDHESA-N. The full InChI is InChI=1S/C39H45N3O9.6CH4/c1-6-26(27-10-8-7-9-11-27)14-15-28(37(46)47)13-12-24(2)35(44)41-31-17-19-32(20-18-31)42-36(45)34(25(3)43)40-23-30-22-29(38(48)50-4)16-21-33(30)39(49)51-5;;;;;;/h7-11,16-22,24,26,28H,6,12-15,23H2,1-5H3,(H,41,44)(H,42,45)(H,46,47);6*1H4/b40-34+;;;;;;.
What are the key properties of 2-[4-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]methylimino]-3-oxobutanoyl]amino]anilino]-3-methyl-4-oxobutyl]-5-phenylheptanoic acid;methane?
2-[4-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]methylimino]-3-oxobutanoyl]amino]anilino]-3-methyl-4-oxobutyl]-5-phenylheptanoic acid;methane has a molecular weight of 796.06 g/mol, XLogP of 10.27, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[2-[[2,5-bis(methoxycarbonyl)phenyl]methylimino]-3-oxobutanoyl]amino]anilino]-3-methyl-4-oxobutyl]-5-phenylheptanoic acid;methane is sourced from PubChem (CID 159577783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).