6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-[[2-[[2-[[2-(methoxymethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide;ethane;2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxyacetaldehyde;toluene

C52H67FN8O12S — CID 170751794

IUPAC6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-[[2-[[2-[[2-(methoxymethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide;ethane;2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxyacetaldehyde;toluene
SMILESCC.COCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)CC(S)C1=O.COCc1c(C(O)C=O)cc2n(c1=O)Cc1c-2nc2cc(F)c(C)c3c2c1CCC3.Cc1ccccc1
InChIInChI=1S/C23H21FN2O4.C20H32N6O8S.C7H8.C2H6/c1-11-12-4-3-5-13-15-8-26-19(22(15)25-18(21(12)13)7-17(11)24)6-14(20(28)9-27)16(10-30-2)23(26)29;1-34-12-25-18(31)11-24-17(30)10-23-16(29)9-22-15(28)8-21-14(27)5-3-2-4-6-26-19(32)7-13(35)20(26)33;1-7-5-3-2-4-6-7;1-2/h6-7,9,20,28H,3-5,8,10H2,1-2H3;13,35H,2-12H2,1H3,(H,21,27)(H,22,28)(H,23,29)(H,24,30)(H,25,31);2-6H,1H3;1-2H3
InChIKeyTXMJVVMPSNGCJF-UHFFFAOYSA-N
MW1047.22 g/mol
LogP2.55
Rot. Bonds20

About 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-[[2-[[2-[[2-(methoxymethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide;ethane;2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxyacetaldehyde;toluene

6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-[[2-[[2-[[2-(methoxymethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide;ethane;2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxyacetaldehyde;toluene (PubChem CID 170751794) has the molecular formula C52H67FN8O12S and a molecular weight of 1047.22 g/mol. Its IUPAC name is 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-[[2-[[2-[[2-(methoxymethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide;ethane;2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxyacetaldehyde;toluene.

Molecular Properties

Compound Name6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-[[2-[[2-[[2-(methoxymethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide;ethane;2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxyacetaldehyde;toluene
PubChem CID170751794
Molecular FormulaC52H67FN8O12S
Molecular Weight1047.22 g/mol
Exact Mass1046.46
IUPAC Name6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-[[2-[[2-[[2-(methoxymethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide;ethane;2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxyacetaldehyde;toluene
SMILESCC.COCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)CC(S)C1=O.COCc1c(C(O)C=O)cc2n(c1=O)Cc1c-2nc2cc(F)c(C)c3c2c1CCC3.Cc1ccccc1
InChIInChI=1S/C23H21FN2O4.C20H32N6O8S.C7H8.C2H6/c1-11-12-4-3-5-13-15-8-26-19(22(15)25-18(21(12)13)7-17(11)24)6-14(20(28)9-27)16(10-30-2)23(26)29;1-34-12-25-18(31)11-24-17(30)10-23-16(29)9-22-15(28)8-21-14(27)5-3-2-4-6-26-19(32)7-13(35)20(26)33;1-7-5-3-2-4-6-7;1-2/h6-7,9,20,28H,3-5,8,10H2,1-2H3;13,35H,2-12H2,1H3,(H,21,27)(H,22,28)(H,23,29)(H,24,30)(H,25,31);2-6H,1H3;1-2H3
InChIKeyTXMJVVMPSNGCJF-UHFFFAOYSA-N
XLogP2.55
TPSA273.53 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.22
LogP ≤ 52.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-[[2-[[2-[[2-(methoxymethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide;ethane;2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxyacetaldehyde;toluene with MolForge

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Related Compounds

N-[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]-2-[[2-[[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]acetyl]amino]acetyl]amino]acetamide;ethane;2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxyacetaldehyde
CID 164599858
6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-(ethylamino)-2-oxoethyl]hexanamide;ethane;N-[2-[(18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxymethylamino]-2-oxoethyl]-2-formamidoacetamide;toluene
CID 170751822
6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(2-oxoethylamino)ethyl]hexanamide;ethane;N-[2-[2-[(18-fluoro-10-hydroxy-19,23-dimethyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl)methoxy]ethoxymethylamino]-2-oxoethyl]-2-(methylamino)acetamide;toluene
CID 170751642
2-[12-(aminomethyl)-1-ethyl-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde
CID 165141197
2-[[2-[[2-[3-[4-(2,5-dioxopyrrol-1-yl)phenyl]propanoylamino]acetyl]amino]acetyl]amino]-N-[2-(methoxymethylamino)-2-oxoethyl]-3-phenylpropanamide;ethane;18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 170751802
N-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-7-(1-oxobutan-2-yl)-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-2-phenylacetamide
CID 177137074
ethane;[14-fluoro-7-(1-hydroxyethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-6-yl]methyl formate;2-sulfanylacetamide
CID 171831186
2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]butanal;1-(1-methylcyclobutyl)ethenamine
CID 178136319
2-[14-fluoro-6-(methoxymethyl)-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12(20),13,15-heptaen-7-yl]-2-hydroxyacetaldehyde
CID 170346931
N-[14-fluoro-7-(1-hydroxy-2-oxoethyl)-6-(methoxymethyl)-15-methyl-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-3-(methylamino)propanamide
CID 170347874
N-[14-fluoro-7-(1-hydroxy-2-oxoethyl)-6-(methoxymethyl)-15-methyl-5-oxo-17-thia-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-19-yl]-1-hydroxycyclobutane-1-carboxamide
CID 170351245
4-[4-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)phenyl]-N-[2-oxo-2-[[2-oxo-2-[(1-oxo-3-phenylpropan-2-yl)amino]ethyl]amino]ethyl]butanamide;ethane;18-fluoro-10-hydroxy-19,23-dimethyl-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione;N-(2-methoxyethoxymethyl)-2-(methylamino)acetamide
CID 170751966

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-[[2-[[2-[[2-(methoxymethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide;ethane;2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxyacetaldehyde;toluene?
The IUPAC name of 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-[[2-[[2-[[2-(methoxymethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide;ethane;2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxyacetaldehyde;toluene (CID 170751794) is 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-[[2-[[2-[[2-(methoxymethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide;ethane;2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxyacetaldehyde;toluene.
What is the SMILES notation for 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-[[2-[[2-[[2-(methoxymethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide;ethane;2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxyacetaldehyde;toluene?
The canonical SMILES for 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-[[2-[[2-[[2-(methoxymethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide;ethane;2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxyacetaldehyde;toluene is CC.COCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)CC(S)C1=O.COCc1c(C(O)C=O)cc2n(c1=O)Cc1c-2nc2cc(F)c(C)c3c2c1CCC3.Cc1ccccc1.
What is the InChIKey of 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-[[2-[[2-[[2-(methoxymethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide;ethane;2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxyacetaldehyde;toluene?
The InChIKey is TXMJVVMPSNGCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4.C20H32N6O8S.C7H8.C2H6/c1-11-12-4-3-5-13-15-8-26-19(22(15)25-18(21(12)13)7-17(11)24)6-14(20(28)9-27)16(10-30-2)23(26)29;1-34-12-25-18(31)11-24-17(30)10-23-16(29)9-22-15(28)8-21-14(27)5-3-2-4-6-26-19(32)7-13(35)20(26)33;1-7-5-3-2-4-6-7;1-2/h6-7,9,20,28H,3-5,8,10H2,1-2H3;13,35H,2-12H2,1H3,(H,21,27)(H,22,28)(H,23,29)(H,24,30)(H,25,31);2-6H,1H3;1-2H3.
What are the key properties of 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-[[2-[[2-[[2-(methoxymethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide;ethane;2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxyacetaldehyde;toluene?
6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-[[2-[[2-[[2-(methoxymethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide;ethane;2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxyacetaldehyde;toluene has a molecular weight of 1047.22 g/mol, XLogP of 2.55, 20 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-[[2-[[2-[[2-(methoxymethylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide;ethane;2-[14-fluoro-6-(methoxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,6,8,10,12,14,16(20)-heptaen-7-yl]-2-hydroxyacetaldehyde;toluene is sourced from PubChem (CID 170751794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).