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

C46H59FN8O12 — CID 164599858

IUPACN-[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
SMILESCC.COCc1c(C(O)C=O)cc2n(c1=O)Cc1c-2nc2cc(F)c(C)c3c2c1CCC3.NC(=O)COCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)COC1C#CCCCCC1
InChIInChI=1S/C23H21FN2O4.C21H32N6O8.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;22-16(28)12-34-14-27-20(32)11-25-18(30)9-23-17(29)8-24-19(31)10-26-21(33)13-35-15-6-4-2-1-3-5-7-15;1-2/h6-7,9,20,28H,3-5,8,10H2,1-2H3;15H,1-4,6,8-14H2,(H2,22,28)(H,23,29)(H,24,31)(H,25,30)(H,26,33)(H,27,32);1-2H3
InChIKeyUUQFMFYIWLXEOT-UHFFFAOYSA-N
MW935.02 g/mol
LogP0.15
Rot. Bonds19

About 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

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 (PubChem CID 164599858) has the molecular formula C46H59FN8O12 and a molecular weight of 935.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID164599858
Molecular FormulaC46H59FN8O12
Molecular Weight935.02 g/mol
Exact Mass934.42
IUPAC NameN-[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
SMILESCC.COCc1c(C(O)C=O)cc2n(c1=O)Cc1c-2nc2cc(F)c(C)c3c2c1CCC3.NC(=O)COCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)COC1C#CCCCCC1
InChIInChI=1S/C23H21FN2O4.C21H32N6O8.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;22-16(28)12-34-14-27-20(32)11-25-18(30)9-23-17(29)8-24-19(31)10-26-21(33)13-35-15-6-4-2-1-3-5-7-15;1-2/h6-7,9,20,28H,3-5,8,10H2,1-2H3;15H,1-4,6,8-14H2,(H2,22,28)(H,23,29)(H,24,31)(H,25,30)(H,26,33)(H,27,32);1-2H3
InChIKeyUUQFMFYIWLXEOT-UHFFFAOYSA-N
XLogP0.15
TPSA288.47 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.02
LogP ≤ 50.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

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': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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-[12-(aminomethyl)-1-ethyl-3-fluoro-8-(methoxymethyl)-2-methyl-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxyacetaldehyde
CID 165141197
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;5-(hydroxymethyl)-1H-pyrazole-3-carboxamide
CID 166119697
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-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
3-(1,3-dioxolan-2-yl)-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]propanamide;ethane
CID 171558999
(14-fluoro-7,15-dimethyl-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 acetate
CID 170076537
[7-(1-ethoxyethyl)-14-fluoro-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
CID 170097504
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
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-(hydroxymethyl)cyclopropane-1-carboxamide
CID 171559126

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.COCc1c(C(O)C=O)cc2n(c1=O)Cc1c-2nc2cc(F)c(C)c3c2c1CCC3.NC(=O)COCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)COC1C#CCCCCC1.
What is the InChIKey of 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?
The InChIKey is UUQFMFYIWLXEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4.C21H32N6O8.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;22-16(28)12-34-14-27-20(32)11-25-18(30)9-23-17(29)8-24-19(31)10-26-21(33)13-35-15-6-4-2-1-3-5-7-15;1-2/h6-7,9,20,28H,3-5,8,10H2,1-2H3;15H,1-4,6,8-14H2,(H2,22,28)(H,23,29)(H,24,31)(H,25,30)(H,26,33)(H,27,32);1-2H3.
What are the key properties of 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?
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 has a molecular weight of 935.02 g/mol, XLogP of 0.15, 19 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164599858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).