2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[5-[(Z)-1-aminoprop-1-en-2-yl]-2-chlorophenyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetamide;ethane;formic acid;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]formamide

C52H77ClN8O11S — CID 171639147

IUPAC2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[5-[(Z)-1-aminoprop-1-en-2-yl]-2-chlorophenyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetamide;ethane;formic acid;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]formamide
SMILESC/C(=C/N)c1ccc(Cl)c(-c2ccc(OC/C(N)=C/N(N)CCOCCOCCOCCOCC(N)=O)cc2)c1.CC.CC(C)(C)CC(=O)N1CCC(O)C1.Cc1ncsc1-c1ccc(NC=O)cc1.O=CO
InChIInChI=1S/C28H40ClN5O6.C11H10N2OS.C10H19NO2.C2H6.CH2O2/c1-21(17-30)23-4-7-27(29)26(16-23)22-2-5-25(6-3-22)40-19-24(31)18-34(33)8-9-36-10-11-37-12-13-38-14-15-39-20-28(32)35;1-8-11(15-7-13-8)9-2-4-10(5-3-9)12-6-14;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-2;2-1-3/h2-7,16-18H,8-15,19-20,30-31,33H2,1H3,(H2,32,35);2-7H,1H3,(H,12,14);8,12H,4-7H2,1-3H3;1-2H3;1H,(H,2,3)/b21-17-,24-18-;;;;
InChIKeyIKDQRFPWFOXYMM-DZDNPCJHSA-N
MW1057.75 g/mol
LogP6.66
Rot. Bonds24

About 2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[5-[(Z)-1-aminoprop-1-en-2-yl]-2-chlorophenyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetamide;ethane;formic acid;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]formamide

2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[5-[(Z)-1-aminoprop-1-en-2-yl]-2-chlorophenyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetamide;ethane;formic acid;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]formamide (PubChem CID 171639147) has the molecular formula C52H77ClN8O11S and a molecular weight of 1057.75 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[5-[(Z)-1-aminoprop-1-en-2-yl]-2-chlorophenyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetamide;ethane;formic acid;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]formamide.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[5-[(Z)-1-aminoprop-1-en-2-yl]-2-chlorophenyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetamide;ethane;formic acid;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]formamide
PubChem CID171639147
Molecular FormulaC52H77ClN8O11S
Molecular Weight1057.75 g/mol
Exact Mass1056.51
IUPAC Name2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[5-[(Z)-1-aminoprop-1-en-2-yl]-2-chlorophenyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetamide;ethane;formic acid;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]formamide
SMILESC/C(=C/N)c1ccc(Cl)c(-c2ccc(OC/C(N)=C/N(N)CCOCCOCCOCCOCC(N)=O)cc2)c1.CC.CC(C)(C)CC(=O)N1CCC(O)C1.Cc1ncsc1-c1ccc(NC=O)cc1.O=CO
InChIInChI=1S/C28H40ClN5O6.C11H10N2OS.C10H19NO2.C2H6.CH2O2/c1-21(17-30)23-4-7-27(29)26(16-23)22-2-5-25(6-3-22)40-19-24(31)18-34(33)8-9-36-10-11-37-12-13-38-14-15-39-20-28(32)35;1-8-11(15-7-13-8)9-2-4-10(5-3-9)12-6-14;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-2;2-1-3/h2-7,16-18H,8-15,19-20,30-31,33H2,1H3,(H2,32,35);2-7H,1H3,(H,12,14);8,12H,4-7H2,1-3H3;1-2H3;1H,(H,2,3)/b21-17-,24-18-;;;;
InChIKeyIKDQRFPWFOXYMM-DZDNPCJHSA-N
XLogP6.66
TPSA290.37 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001057.75
LogP ≤ 56.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[5-[(Z)-1-aminoprop-1-en-2-yl]-2-chlorophenyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetamide;ethane;formic acid;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]formamide with MolForge

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Related Compounds

butanamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 155706714
1-(3-hydroxypyrrolidin-1-yl)-3-methyl-3-sulfanylbutan-1-one;N-methylacetamide;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 170568688
1-fluorocyclopropane-1-carboxamide;formamide;N'-hydrazinyl-3-[3-[1-[2-[1-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]piperidin-4-yl]ethyl]piperidin-4-yl]oxyphenyl]-2,1-benzoxazole-5-carboximidamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 176699984
ethane;1-(3-hydroxypyrrolidin-1-yl)propan-1-one;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 154679019
2-amino-1-(3-hydroxypyrrolidin-1-yl)ethanone;ethane;methane;2-methylpropane;N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]formamide;propanoic acid
CID 178099760
5-(4-butylphenyl)-4-methyl-1,3-thiazole;3,3-dimethyl-1-(3-methylpyrrolidin-1-yl)butan-1-one;ethane;ethene
CID 176925675
ethane;2-(ethylamino)-1-(3-hydroxypyrrolidin-1-yl)ethanone;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 166540468
[2-amino-4-(trifluoromethoxy)phenyl]-[4-[7-[4-[2-(2-propoxyethoxy)ethyl]piperazin-1-yl]quinazolin-4-yl]piperidin-1-yl]methanone;N-[2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]formamide;2-methylpropane;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 167523890
2-(4-chloro-3-methylphenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]ethanone
CID 66262530
ethane;formamide;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-methylmethanamine
CID 171073112
2-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide
CID 171072768
1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;formic acid
CID 175799858

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[5-[(Z)-1-aminoprop-1-en-2-yl]-2-chlorophenyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetamide;ethane;formic acid;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]formamide?
The IUPAC name of 2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[5-[(Z)-1-aminoprop-1-en-2-yl]-2-chlorophenyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetamide;ethane;formic acid;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]formamide (CID 171639147) is 2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[5-[(Z)-1-aminoprop-1-en-2-yl]-2-chlorophenyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetamide;ethane;formic acid;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]formamide.
What is the SMILES notation for 2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[5-[(Z)-1-aminoprop-1-en-2-yl]-2-chlorophenyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetamide;ethane;formic acid;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]formamide?
The canonical SMILES for 2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[5-[(Z)-1-aminoprop-1-en-2-yl]-2-chlorophenyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetamide;ethane;formic acid;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]formamide is C/C(=C/N)c1ccc(Cl)c(-c2ccc(OC/C(N)=C/N(N)CCOCCOCCOCCOCC(N)=O)cc2)c1.CC.CC(C)(C)CC(=O)N1CCC(O)C1.Cc1ncsc1-c1ccc(NC=O)cc1.O=CO.
What is the InChIKey of 2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[5-[(Z)-1-aminoprop-1-en-2-yl]-2-chlorophenyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetamide;ethane;formic acid;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]formamide?
The InChIKey is IKDQRFPWFOXYMM-DZDNPCJHSA-N. The full InChI is InChI=1S/C28H40ClN5O6.C11H10N2OS.C10H19NO2.C2H6.CH2O2/c1-21(17-30)23-4-7-27(29)26(16-23)22-2-5-25(6-3-22)40-19-24(31)18-34(33)8-9-36-10-11-37-12-13-38-14-15-39-20-28(32)35;1-8-11(15-7-13-8)9-2-4-10(5-3-9)12-6-14;1-10(2,3)6-9(13)11-5-4-8(12)7-11;1-2;2-1-3/h2-7,16-18H,8-15,19-20,30-31,33H2,1H3,(H2,32,35);2-7H,1H3,(H,12,14);8,12H,4-7H2,1-3H3;1-2H3;1H,(H,2,3)/b21-17-,24-18-;;;;.
What are the key properties of 2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[5-[(Z)-1-aminoprop-1-en-2-yl]-2-chlorophenyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetamide;ethane;formic acid;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]formamide?
2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[5-[(Z)-1-aminoprop-1-en-2-yl]-2-chlorophenyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetamide;ethane;formic acid;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]formamide has a molecular weight of 1057.75 g/mol, XLogP of 6.66, 24 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[amino-[(Z)-2-amino-3-[4-[5-[(Z)-1-aminoprop-1-en-2-yl]-2-chlorophenyl]phenoxy]prop-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]acetamide;ethane;formic acid;1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]formamide is sourced from PubChem (CID 171639147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).