N'-[2-(2-carbamimidamidoethyldisulfanyl)ethyl]ethanimidamide;carbonic acid;[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea;dimethyl (E)-but-2-enedioate

C36H53ClFN9O13S2 — CID 176547764

IUPACN'-[2-(2-carbamimidamidoethyldisulfanyl)ethyl]ethanimidamide;carbonic acid;[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea;dimethyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC.C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O.O=C(O)O.O=C(O)O.[H]/N=C(\N)NCCSSCC/N=C(\C)N
InChIInChI=1S/C21H24ClFN4O3.C7H17N5S2.C6H8O4.2CH2O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29;1-6(8)11-2-4-13-14-5-3-12-7(9)10;1-9-5(7)3-4-6(8)10-2;2*2-1(3)4/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29);2-5H2,1H3,(H2,8,11)(H4,9,10,12);3-4H,1-2H3;2*(H2,2,3,4)/b;;4-3+;;/t14-;;;;/m1..../s1
InChIKeyCMGLYGQVQFHQCN-VDIRPBTASA-N
MW938.45 g/mol
LogP3.64
Rot. Bonds15

About N'-[2-(2-carbamimidamidoethyldisulfanyl)ethyl]ethanimidamide;carbonic acid;[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea;dimethyl (E)-but-2-enedioate

N'-[2-(2-carbamimidamidoethyldisulfanyl)ethyl]ethanimidamide;carbonic acid;[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea;dimethyl (E)-but-2-enedioate (PubChem CID 176547764) has the molecular formula C36H53ClFN9O13S2 and a molecular weight of 938.45 g/mol. Its IUPAC name is N'-[2-(2-carbamimidamidoethyldisulfanyl)ethyl]ethanimidamide;carbonic acid;[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea;dimethyl (E)-but-2-enedioate.

Molecular Properties

Compound NameN'-[2-(2-carbamimidamidoethyldisulfanyl)ethyl]ethanimidamide;carbonic acid;[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea;dimethyl (E)-but-2-enedioate
PubChem CID176547764
Molecular FormulaC36H53ClFN9O13S2
Molecular Weight938.45 g/mol
Exact Mass937.29
IUPAC NameN'-[2-(2-carbamimidamidoethyldisulfanyl)ethyl]ethanimidamide;carbonic acid;[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea;dimethyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OC.C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O.O=C(O)O.O=C(O)O.[H]/N=C(\N)NCCSSCC/N=C(\C)N
InChIInChI=1S/C21H24ClFN4O3.C7H17N5S2.C6H8O4.2CH2O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29;1-6(8)11-2-4-13-14-5-3-12-7(9)10;1-9-5(7)3-4-6(8)10-2;2*2-1(3)4/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29);2-5H2,1H3,(H2,8,11)(H4,9,10,12);3-4H,1-2H3;2*(H2,2,3,4)/b;;4-3+;;/t14-;;;;/m1..../s1
InChIKeyCMGLYGQVQFHQCN-VDIRPBTASA-N
XLogP3.64
TPSA355.84 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.45
LogP ≤ 53.64
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N'-[2-(2-carbamimidamidoethyldisulfanyl)ethyl]ethanimidamide;carbonic acid;[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea;dimethyl (E)-but-2-enedioate with MolForge

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Related Compounds

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[5-chloro-2-[3-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-oxoprop-1-enyl]phenyl]urea
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CID 57041886
methyl N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]-N-cyanocarbamimidothioate
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N-[5-chloro-2-[2-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]-2-methoxyacetamide
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CID 58946895
N-[5-chloro-2-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]phenyl]propanamide
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(2S)-4-benzyl-2-(hydroxymethyl)-5-methylmorpholin-3-one;[5-chloro-2-[2-[(2R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-methylmorpholin-4-yl]-2-oxoethoxy]phenyl]urea
CID 67547988

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-carbamimidamidoethyldisulfanyl)ethyl]ethanimidamide;carbonic acid;[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea;dimethyl (E)-but-2-enedioate?
The IUPAC name of N'-[2-(2-carbamimidamidoethyldisulfanyl)ethyl]ethanimidamide;carbonic acid;[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea;dimethyl (E)-but-2-enedioate (CID 176547764) is N'-[2-(2-carbamimidamidoethyldisulfanyl)ethyl]ethanimidamide;carbonic acid;[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea;dimethyl (E)-but-2-enedioate.
What is the SMILES notation for N'-[2-(2-carbamimidamidoethyldisulfanyl)ethyl]ethanimidamide;carbonic acid;[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea;dimethyl (E)-but-2-enedioate?
The canonical SMILES for N'-[2-(2-carbamimidamidoethyldisulfanyl)ethyl]ethanimidamide;carbonic acid;[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea;dimethyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OC.C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O.O=C(O)O.O=C(O)O.[H]/N=C(\N)NCCSSCC/N=C(\C)N.
What is the InChIKey of N'-[2-(2-carbamimidamidoethyldisulfanyl)ethyl]ethanimidamide;carbonic acid;[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea;dimethyl (E)-but-2-enedioate?
The InChIKey is CMGLYGQVQFHQCN-VDIRPBTASA-N. The full InChI is InChI=1S/C21H24ClFN4O3.C7H17N5S2.C6H8O4.2CH2O3/c1-14-11-26(12-15-2-5-17(23)6-3-15)8-9-27(14)20(28)13-30-19-7-4-16(22)10-18(19)25-21(24)29;1-6(8)11-2-4-13-14-5-3-12-7(9)10;1-9-5(7)3-4-6(8)10-2;2*2-1(3)4/h2-7,10,14H,8-9,11-13H2,1H3,(H3,24,25,29);2-5H2,1H3,(H2,8,11)(H4,9,10,12);3-4H,1-2H3;2*(H2,2,3,4)/b;;4-3+;;/t14-;;;;/m1..../s1.
What are the key properties of N'-[2-(2-carbamimidamidoethyldisulfanyl)ethyl]ethanimidamide;carbonic acid;[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea;dimethyl (E)-but-2-enedioate?
N'-[2-(2-carbamimidamidoethyldisulfanyl)ethyl]ethanimidamide;carbonic acid;[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea;dimethyl (E)-but-2-enedioate has a molecular weight of 938.45 g/mol, XLogP of 3.64, 15 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-carbamimidamidoethyldisulfanyl)ethyl]ethanimidamide;carbonic acid;[5-chloro-2-[2-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]urea;dimethyl (E)-but-2-enedioate is sourced from PubChem (CID 176547764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).